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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:59:18 UTC

Update Date

2021-09-26 23:03:43 UTC

HMDB ID

HMDB0251618

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Draflazine

Description

Draflazine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on Draflazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Draflazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Draflazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112110592D          

 41 44  0  0  0  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  4 26  1  0  0  0  0
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  3 29  1  0  0  0  0
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 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END

HMDB0251618
     RDKit          3D
Draflazine
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.1051    2.6328   -2.8735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.1331   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.9813   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.7063   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.2428   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.5449   -0.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.5264   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    0.2543    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.9582   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -1.3154    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.2006    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    0.1986   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    1.5366   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    1.9830   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    1.0619   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    1.5399   -4.0460 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3148    0.1365    3.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4410   -1.7981    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.9977    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.8241    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.3477   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    1.0318    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.3024    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -0.8186   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9380   -0.3363    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -0.6649    3.0605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -0.8673    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665   -0.6370    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3708   -1.1809    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.1281   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8199    1.6385   -1.7982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.9533    0.5914   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.1289   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4727   -2.1086    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5984   -2.0299    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -0.7411    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2419    0.3489   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 70  1  0
 36 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
M  END


  Mrv1652309112110592D          

 41 44  0  0  0  0            999 V2000
   -5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 34 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251618

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)

> <INCHI_KEY>
IWMYIWLIESDFRZ-UHFFFAOYSA-N

> <FORMULA>
C30H33Cl2F2N5O2

> <MOLECULAR_WEIGHT>
604.52

> <EXACT_MASS>
603.197937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.376818427083165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(4-amino-2,6-dichlorophenyl)carbamoyl]methyl}-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.264801890666667

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.317092321369465

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.886619015952414

> <JCHEM_PKA_STRONGEST_BASIC>
7.869795552762467

> <JCHEM_POLAR_SURFACE_AREA>
104.69

> <JCHEM_REFRACTIVITY>
160.60919999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(4-amino-2,6-dichlorophenyl)carbamoyl]methyl}-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251618
     RDKit          3D
Draflazine
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.1051    2.6328   -2.8735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.1331   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.9813   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.7063   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.2428   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.5449   -0.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.5264   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    0.2543    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.9582   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -1.3154    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.2006    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    0.1986   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    1.5366   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    1.9830   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    1.0619   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    1.5399   -4.0460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -0.2922   -2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760   -0.6795   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -0.5481    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306    0.4109    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148    0.1365    3.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8797   -1.1132    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463   -1.4296    4.5133 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4293   -2.0775    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410   -1.7981    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.9977    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.8241    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.3477   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    1.0318    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.3024    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -0.8186   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    0.9698    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    0.4271    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -0.3363    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -0.6649    3.0605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -0.8673    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665   -0.6370    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3708   -1.1809    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.1281   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354    0.6629   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    1.6385   -1.7982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.3827   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.2391   -3.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.5914   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.1289   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.2953   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.4487   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.6378   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    0.2153    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.1757    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.8046   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.7068   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.4648    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -2.2975    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.6822    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    2.2768   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047    3.0593   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377   -0.9856   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -1.7274   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.4013    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    0.8867    4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794   -3.0721    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -2.5795    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -0.5925    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -2.1086    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7498   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -0.8227    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.9536   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    1.3072    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    1.9369    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -1.4713    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984   -2.0299    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -0.7411    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2419    0.3489   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 28  4  1  0
 40 33  1  0
 18 12  1  0
 25 19  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  0
 36 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -10.669  -7.700   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.002  -6.160   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   18  F   UNK     0       4.001  -8.470   0.000  0.00  0.00           F+0
HETATM   19  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -1.334   0.770   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.669 -10.780   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0     -14.670  -8.470   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0     -17.338 -10.010   0.000  0.00  0.00          Cl+0
HETATM   40  N   UNK     0     -14.670 -14.630   0.000  0.00  0.00           N+0
HETATM   41 Cl   UNK     0     -12.003 -10.010   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19   11   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26    4   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    3   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   36                                                            
CONECT   41   34                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0251618
HETATM    1  N1  UNL     1       1.105   2.633  -2.874  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.705   2.133  -1.693  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.862   2.981  -0.753  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.124   0.706  -1.566  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.034  -0.243  -2.022  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.074  -0.545  -0.974  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.862   0.526  -0.832  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.972   0.254   0.172  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.707  -0.958  -0.323  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.816  -1.315   0.597  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.797  -0.201   0.725  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.420   0.199  -0.554  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.656   1.537  -0.779  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.229   1.983  -1.948  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.572   1.062  -2.914  1.00  0.00           C  
HETATM   16  F1  UNL     1      -7.132   1.540  -4.046  1.00  0.00           F  
HETATM   17  C13 UNL     1      -6.351  -0.292  -2.724  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.776  -0.680  -1.538  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.873  -0.548   1.723  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.331   0.411   2.618  1.00  0.00           C  
HETATM   21  C17 UNL     1      -7.315   0.136   3.549  1.00  0.00           C  
HETATM   22  C18 UNL     1      -7.880  -1.113   3.617  1.00  0.00           C  
HETATM   23  F2  UNL     1      -8.846  -1.430   4.513  1.00  0.00           F  
HETATM   24  C19 UNL     1      -7.429  -2.078   2.727  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.441  -1.798   1.794  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.671  -0.998   0.242  1.00  0.00           C  
HETATM   27  C22 UNL     1       2.172  -0.824   0.313  1.00  0.00           C  
HETATM   28  N3  UNL     1       2.647   0.348  -0.306  1.00  0.00           N  
HETATM   29  C23 UNL     1       3.746   1.032   0.220  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.060   0.302   0.120  1.00  0.00           C  
HETATM   31  O2  UNL     1       5.183  -0.819  -0.386  1.00  0.00           O  
HETATM   32  N4  UNL     1       6.202   0.970   0.648  1.00  0.00           N  
HETATM   33  C25 UNL     1       7.500   0.427   0.634  1.00  0.00           C  
HETATM   34  C26 UNL     1       7.938  -0.336   1.682  1.00  0.00           C  
HETATM   35 CL1  UNL     1       6.901  -0.665   3.061  1.00  0.00          CL  
HETATM   36  C27 UNL     1       9.227  -0.867   1.667  1.00  0.00           C  
HETATM   37  C28 UNL     1      10.067  -0.637   0.615  1.00  0.00           C  
HETATM   38  N5  UNL     1      11.371  -1.181   0.613  1.00  0.00           N  
HETATM   39  C29 UNL     1       9.631   0.128  -0.438  1.00  0.00           C  
HETATM   40  C30 UNL     1       8.335   0.663  -0.425  1.00  0.00           C  
HETATM   41 CL2  UNL     1       7.820   1.638  -1.798  1.00  0.00          CL  
HETATM   42  H1  UNL     1       0.128   2.383  -3.083  1.00  0.00           H  
HETATM   43  H2  UNL     1       1.627   3.239  -3.524  1.00  0.00           H  
HETATM   44  H3  UNL     1       2.953   0.591  -2.325  1.00  0.00           H  
HETATM   45  H4  UNL     1       1.510  -1.129  -2.445  1.00  0.00           H  
HETATM   46  H5  UNL     1       0.448   0.295  -2.815  1.00  0.00           H  
HETATM   47  H6  UNL     1      -0.380   1.449  -0.512  1.00  0.00           H  
HETATM   48  H7  UNL     1      -1.389   0.638  -1.823  1.00  0.00           H  
HETATM   49  H8  UNL     1      -1.633   0.215   1.202  1.00  0.00           H  
HETATM   50  H9  UNL     1      -2.631   1.176   0.112  1.00  0.00           H  
HETATM   51  H10 UNL     1      -1.979  -1.805  -0.420  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.135  -0.707  -1.337  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.378  -1.465   1.630  1.00  0.00           H  
HETATM   54  H13 UNL     1      -4.281  -2.297   0.366  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.271   0.682   1.142  1.00  0.00           H  
HETATM   56  H15 UNL     1      -5.383   2.277  -0.009  1.00  0.00           H  
HETATM   57  H16 UNL     1      -6.405   3.059  -2.099  1.00  0.00           H  
HETATM   58  H17 UNL     1      -6.638  -0.986  -3.515  1.00  0.00           H  
HETATM   59  H18 UNL     1      -5.588  -1.727  -1.357  1.00  0.00           H  
HETATM   60  H19 UNL     1      -5.882   1.401   2.561  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.676   0.887   4.254  1.00  0.00           H  
HETATM   62  H21 UNL     1      -7.879  -3.072   2.783  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.123  -2.580   1.117  1.00  0.00           H  
HETATM   64  H23 UNL     1       0.193  -0.592   1.162  1.00  0.00           H  
HETATM   65  H24 UNL     1       0.473  -2.109   0.308  1.00  0.00           H  
HETATM   66  H25 UNL     1       2.638  -1.750  -0.111  1.00  0.00           H  
HETATM   67  H26 UNL     1       2.449  -0.823   1.390  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.916   1.954  -0.412  1.00  0.00           H  
HETATM   69  H28 UNL     1       3.664   1.307   1.295  1.00  0.00           H  
HETATM   70  H29 UNL     1       6.127   1.937   1.088  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.584  -1.471   2.489  1.00  0.00           H  
HETATM   72  H31 UNL     1      11.598  -2.030   0.059  1.00  0.00           H  
HETATM   73  H32 UNL     1      12.130  -0.741   1.168  1.00  0.00           H  
HETATM   74  H33 UNL     1      10.242   0.349  -1.299  1.00  0.00           H  
CONECT    1    2   42   43
CONECT    2    3    3    4
CONECT    4    5   28   44
CONECT    5    6   45   46
CONECT    6    7   26
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   19   55
CONECT   12   13   13   18
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   17
CONECT   17   18   18   58
CONECT   18   59
CONECT   19   20   20   25
CONECT   20   21   60
CONECT   21   22   22   61
CONECT   22   23   24
CONECT   24   25   25   62
CONECT   25   63
CONECT   26   27   64   65
CONECT   27   28   66   67
CONECT   28   29
CONECT   29   30   68   69
CONECT   30   31   31   32
CONECT   32   33   70
CONECT   33   34   34   40
CONECT   34   35   36
CONECT   36   37   37   71
CONECT   37   38   39
CONECT   38   72   73
CONECT   39   40   40   74
CONECT   40   41
END

HMDB0251618
     RDKit          3D
Draflazine
 74 77  0  0  0  0  0  0  0  0999 V2000
    1.1051    2.6328   -2.8735 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052    2.1331   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    2.9813   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236    0.7063   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338   -0.2428   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737   -0.5449   -0.9744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620    0.5264   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    0.2543    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -0.9582   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8165   -1.3154    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7973   -0.2006    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    0.1986   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562    1.5366   -0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289    1.9830   -1.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    1.0619   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1318    1.5399   -4.0460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3507   -0.2922   -2.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760   -0.6795   -1.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -0.5481    1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306    0.4109    2.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3148    0.1365    3.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8797   -1.1132    3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8463   -1.4296    4.5133 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4293   -2.0775    2.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4410   -1.7981    1.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711   -0.9977    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721   -0.8241    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467    0.3477   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    1.0318    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599    0.3024    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1826   -0.8186   -0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    0.9698    0.6476 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5002    0.4271    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380   -0.3363    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9009   -0.6649    3.0605 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2267   -0.8673    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665   -0.6370    0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3708   -1.1809    0.6133 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.1281   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354    0.6629   -0.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8199    1.6385   -1.7982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    2.3827   -3.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271    3.2391   -3.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533    0.5914   -2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.1289   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    0.2953   -2.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.4487   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3890    0.6378   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    0.2153    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    1.1757    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.8046   -0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351   -0.7068   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -1.4648    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -2.2975    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2712    0.6822    1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3831    2.2768   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047    3.0593   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6377   -0.9856   -3.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5877   -1.7274   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819    1.4013    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6764    0.8867    4.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8794   -3.0721    2.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -2.5795    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -0.5925    1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -2.1086    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7498   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -0.8227    1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.9536   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6643    1.3072    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1272    1.9369    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5845   -1.4713    2.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5984   -2.0299    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304   -0.7411    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2419    0.3489   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 11 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 28  4  1  0
 40 33  1  0
 18 12  1  0
 25 19  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 13 56  1  0
 14 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  0
 36 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Aminocarbonyl-N-(4-amino-2,6-dichlorophenyl)-4-(5,5-bis(4-fluorophenyl)-pentyl)-1-piperazineacetamide	MeSH

Chemical Formula

C₃₀H₃₃Cl₂F₂N₅O₂

Average Molecular Weight

604.52

Monoisotopic Molecular Weight

603.197937

IUPAC Name

1-{[(4-amino-2,6-dichlorophenyl)carbamoyl]methyl}-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

Traditional Name

1-{[(4-amino-2,6-dichlorophenyl)carbamoyl]methyl}-4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl

InChI Identifier

InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)

InChI Key

IWMYIWLIESDFRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-piperazineacetamide
Piperazine-2-carboxamide
Anilide
1,3-dichlorobenzene
N-arylamide
Aniline or substituted anilines
N-alkylpiperazine
Chlorobenzene
Aralkylamine
Fluorobenzene
Halobenzene
Aryl halide
Piperazine
1,4-diazinane
Aryl fluoride
Aryl chloride
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organofluoride
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.23	ALOGPS
logP	5.26	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	7.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.69 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	160.61 m³·mol⁻¹	ChemAxon
Polarizability	60.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	232.925	30932474
DeepCCS	[M-H]-	230.53	30932474
DeepCCS	[M-2H]-	263.415	30932474
DeepCCS	[M+Na]+	238.838	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Draflazine	NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	5575.1	Standard polar	33892256
Draflazine	NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	4645.4	Standard non polar	33892256
Draflazine	NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	4926.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Draflazine,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	4701.9	Semi standard non polar	33892256
Draflazine,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	3954.6	Standard non polar	33892256
Draflazine,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	6418.1	Standard polar	33892256
Draflazine,1TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1	4899.1	Semi standard non polar	33892256
Draflazine,1TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1	3960.1	Standard non polar	33892256
Draflazine,1TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1	6623.3	Standard polar	33892256
Draflazine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N)C=C1Cl	4583.0	Semi standard non polar	33892256
Draflazine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N)C=C1Cl	3832.7	Standard non polar	33892256
Draflazine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N)C=C1Cl	6835.4	Standard polar	33892256
Draflazine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N[Si](C)(C)C)C=C1Cl	4818.6	Semi standard non polar	33892256
Draflazine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N[Si](C)(C)C)C=C1Cl	3965.1	Standard non polar	33892256
Draflazine,2TMS,isomer #1	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N[Si](C)(C)C)C=C1Cl	5821.5	Standard polar	33892256
Draflazine,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C	4679.5	Semi standard non polar	33892256
Draflazine,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C	4010.0	Standard non polar	33892256
Draflazine,2TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C	6049.4	Standard polar	33892256
Draflazine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C	4489.6	Semi standard non polar	33892256
Draflazine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C	3755.9	Standard non polar	33892256
Draflazine,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C	5977.4	Standard polar	33892256
Draflazine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1)[Si](C)(C)C	4691.3	Semi standard non polar	33892256
Draflazine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1)[Si](C)(C)C	3988.7	Standard non polar	33892256
Draflazine,2TMS,isomer #4	C[Si](C)(C)N(C1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1)[Si](C)(C)C	6356.7	Standard polar	33892256
Draflazine,2TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)[Si](C)(C)C)C(Cl)=C1	4669.5	Semi standard non polar	33892256
Draflazine,2TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)[Si](C)(C)C)C(Cl)=C1	3783.6	Standard non polar	33892256
Draflazine,2TMS,isomer #5	C[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)[Si](C)(C)C)C(Cl)=C1	6216.3	Standard polar	33892256
Draflazine,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	4814.2	Semi standard non polar	33892256
Draflazine,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	4059.2	Standard non polar	33892256
Draflazine,3TMS,isomer #1	C[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	5404.5	Standard polar	33892256
Draflazine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	4608.4	Semi standard non polar	33892256
Draflazine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	3771.4	Standard non polar	33892256
Draflazine,3TMS,isomer #2	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	5367.3	Standard polar	33892256
Draflazine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	4606.4	Semi standard non polar	33892256
Draflazine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	4012.1	Standard non polar	33892256
Draflazine,3TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	5531.2	Standard polar	33892256
Draflazine,3TMS,isomer #4	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(Cl)C=C(N)C=C1Cl	4521.4	Semi standard non polar	33892256
Draflazine,3TMS,isomer #4	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(Cl)C=C(N)C=C1Cl	3808.2	Standard non polar	33892256
Draflazine,3TMS,isomer #4	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)C1=C(Cl)C=C(N)C=C1Cl	5616.9	Standard polar	33892256
Draflazine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	4495.3	Semi standard non polar	33892256
Draflazine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	3832.2	Standard non polar	33892256
Draflazine,3TMS,isomer #5	C[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl	5964.2	Standard polar	33892256
Draflazine,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	4648.1	Semi standard non polar	33892256
Draflazine,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	4130.1	Standard non polar	33892256
Draflazine,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	5143.1	Standard polar	33892256
Draflazine,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	4650.3	Semi standard non polar	33892256
Draflazine,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	3858.8	Standard non polar	33892256
Draflazine,4TMS,isomer #2	C[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(Cl)=C1	4992.8	Standard polar	33892256
Draflazine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	4475.7	Semi standard non polar	33892256
Draflazine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	3850.4	Standard non polar	33892256
Draflazine,4TMS,isomer #3	C[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1Cl)[Si](C)(C)C	5114.4	Standard polar	33892256
Draflazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	4922.8	Semi standard non polar	33892256
Draflazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	4122.0	Standard non polar	33892256
Draflazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl	6358.7	Standard polar	33892256
Draflazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1	5065.9	Semi standard non polar	33892256
Draflazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1	4147.3	Standard non polar	33892256
Draflazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1	6579.6	Standard polar	33892256
Draflazine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N)C=C1Cl	4796.2	Semi standard non polar	33892256
Draflazine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N)C=C1Cl	3981.5	Standard non polar	33892256
Draflazine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CN1CCN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1C(N)=O)C1=C(Cl)C=C(N)C=C1Cl	6762.7	Standard polar	33892256
Draflazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N[Si](C)(C)C(C)(C)C)C=C1Cl	5166.5	Semi standard non polar	33892256
Draflazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N[Si](C)(C)C(C)(C)C)C=C1Cl	4316.1	Standard non polar	33892256
Draflazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N[Si](C)(C)C(C)(C)C)C=C1Cl	5792.4	Standard polar	33892256
Draflazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C(C)(C)C	5085.4	Semi standard non polar	33892256
Draflazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C(C)(C)C	4337.0	Standard non polar	33892256
Draflazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)NC1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C(C)(C)C	5937.3	Standard polar	33892256
Draflazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C(C)(C)C	4890.0	Semi standard non polar	33892256
Draflazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C(C)(C)C	4079.2	Standard non polar	33892256
Draflazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CN(CCCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1CC(=O)N(C1=C(Cl)C=C(N)C=C1Cl)[Si](C)(C)C(C)(C)C	5912.5	Standard polar	33892256
Draflazine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1)[Si](C)(C)C(C)(C)C	5089.8	Semi standard non polar	33892256
Draflazine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1)[Si](C)(C)C(C)(C)C	4339.3	Standard non polar	33892256
Draflazine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C1=CC(Cl)=C(NC(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)C(Cl)=C1)[Si](C)(C)C(C)(C)C	6247.0	Standard polar	33892256
Draflazine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)[Si](C)(C)C(C)(C)C)C(Cl)=C1	5051.1	Semi standard non polar	33892256
Draflazine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)[Si](C)(C)C(C)(C)C)C(Cl)=C1	4114.9	Standard non polar	33892256
Draflazine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=CC(Cl)=C(N(C(=O)CN2CCN(CCCCC(C3=CC=C(F)C=C3)C3=CC=C(F)C=C3)CC2C(N)=O)[Si](C)(C)C(C)(C)C)C(Cl)=C1	6141.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Draflazine 10V, Positive-QTOF	splash10-0udi-0000059000-09e1ed0313b613c0e8c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Draflazine 20V, Positive-QTOF	splash10-1009-0095086000-31aa85097aa85418b9bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Draflazine 40V, Positive-QTOF	splash10-11or-0693010000-acba1a3942e58e87b0f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Draflazine 10V, Negative-QTOF	splash10-0udi-2000019000-21a44dfe7ceeb35f96af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Draflazine 20V, Negative-QTOF	splash10-0007-9000011000-ff710d0baa80f93e5c7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Draflazine 40V, Negative-QTOF	splash10-001l-9200000000-7d30c1df359af97a0187	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60849

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Equilibrative nucleoside transporter 2

General function:: Involved in nucleoside transmembrane transporter activity
Specific function:: Mediates equilibrative transport of purine, pyrimidine nucleosides and the purine base hypoxanthine. Less sensitive than SLC29A1 to inhibition by nitrobenzylthioinosine (NBMPR), dipyridamole, dilazep and draflazine
Gene Name:: SLC29A2
Uniprot ID:: Q14542
Molecular weight:: 50112.3

Showing metabocard for Draflazine (HMDB0251618)

MOL for HMDB0251618 (Draflazine)

3D MOL for HMDB0251618 (Draflazine)

3D SDF for HMDB0251618 (Draflazine)

3D-SDF for HMDB0251618 (Draflazine)

PDB for HMDB0251618 (Draflazine)

3D PDB for HMDB0251618 (Draflazine)

SMILES for HMDB0251618 (Draflazine)

INCHI for HMDB0251618 (Draflazine)

Structure for HMDB0251618 (Draflazine)

3D Structure for HMDB0251618 (Draflazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

Enzymes