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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:55:59 UTC

Update Date

2021-09-26 23:04:34 UTC

HMDB ID

HMDB0252162

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Falnidamol

Description

Falnidamol, also known as bibx 1382BS, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Falnidamol is a very strong basic compound (based on its pKa). Falnidamol has been used in trials studying the treatment of Unspecified Adult Solid Tumor, Protocol Specific. This compound has been identified in human blood as reported by (PMID: 31557052 ). Falnidamol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Falnidamol 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

  Mrv1652310211603382D          

 27 30  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 F   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END

HMDB0252162
     RDKit          3D
Falnidamol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.8849    0.0173   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.0773   -1.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -1.4530   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.4422   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -0.7875   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.7305   -0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.1749    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.3063    1.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.8496    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.9194    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.4591    3.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    1.5148    3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.0407    1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    0.4887    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -0.0268   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.0591   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.6098   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.6755   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -0.1949   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -0.2741   -2.0351 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    0.3539   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.9757    0.6468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    0.4163    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.4219    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.1177    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    0.5212    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.7811   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3385   -0.9471   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    0.3776   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788    0.7693   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -2.0191   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.9031   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.4452   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.7731   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.4991    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.1057   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.2361    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.9567    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.4427   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.0015   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -1.1116   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    0.8571    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    1.3209   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.6347    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    0.8204    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    1.8327   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 25  7  1  0
 24 10  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
M  END

  Mrv1652310211603382D          

 27 30  0  0  0  0            999 V2000
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 F   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
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252162

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)

> <INCHI_KEY>
FTFRZXFNZVCRSK-UHFFFAOYSA-N

> <FORMULA>
C18H19ClFN7

> <MOLECULAR_WEIGHT>
387.85

> <EXACT_MASS>
387.1374495

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41080423438122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.8469026983333325

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.786004363116607

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.602362446273187

> <JCHEM_PKA_STRONGEST_BASIC>
8.447964006268737

> <JCHEM_POLAR_SURFACE_AREA>
78.86

> <JCHEM_REFRACTIVITY>
104.5046

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252162
     RDKit          3D
Falnidamol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.8849    0.0173   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.0773   -1.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -1.4530   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.4422   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -0.7875   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.7305   -0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.1749    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.3063    1.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.8496    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.9194    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.4591    3.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    1.5148    3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.0407    1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    0.4887    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -0.0268   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.0591   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.6098   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.6755   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -0.1949   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -0.2741   -2.0351 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    0.3539   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.9757    0.6468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    0.4163    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.4219    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.1177    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    0.5212    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.7811   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3385   -0.9471   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    0.3776   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788    0.7693   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -2.0191   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.9031   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.4452   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.7731   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.4991    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.1057   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.2361    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.9567    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.4427   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.0015   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -1.1116   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    0.8571    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    1.3209   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.6347    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    0.8204    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    1.8327   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 25  7  1  0
 24 10  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.668  -2.310   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       8.002   1.540   0.000  0.00  0.00          Cl+0
HETATM   27  F   UNK     0       8.002   4.620   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12                                                       
CONECT   19   15   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24                                                            
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0252162
HETATM    1  C1  UNL     1      -6.885   0.017  -1.235  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.440  -0.077  -1.341  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.000  -1.453  -1.270  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.512  -1.442  -1.551  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.865  -0.787  -0.347  1.00  0.00           C  
HETATM    6  N2  UNL     1      -1.438  -0.731  -0.566  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.546  -0.175   0.389  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.077   0.306   1.526  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.360   0.850   2.497  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.022   0.919   2.315  1.00  0.00           C  
HETATM   11  N4  UNL     1       1.769   1.459   3.271  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.103   1.515   3.070  1.00  0.00           C  
HETATM   13  N5  UNL     1       3.660   1.041   1.942  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.958   0.489   0.950  1.00  0.00           C  
HETATM   15  N6  UNL     1       3.463  -0.027  -0.253  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.818  -0.059  -0.644  1.00  0.00           C  
HETATM   17  C11 UNL     1       5.176  -0.610  -1.882  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.472  -0.675  -2.329  1.00  0.00           C  
HETATM   19  C13 UNL     1       7.500  -0.195  -1.567  1.00  0.00           C  
HETATM   20  F1  UNL     1       8.767  -0.274  -2.035  1.00  0.00           F  
HETATM   21  C14 UNL     1       7.196   0.354  -0.346  1.00  0.00           C  
HETATM   22 CL1  UNL     1       8.495   0.976   0.647  1.00  0.00          CL  
HETATM   23  C15 UNL     1       5.867   0.416   0.102  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.563   0.422   1.141  1.00  0.00           C  
HETATM   25  N7  UNL     1       0.781  -0.118   0.194  1.00  0.00           N  
HETATM   26  C17 UNL     1      -3.461   0.521   0.012  1.00  0.00           C  
HETATM   27  C18 UNL     1      -4.850   0.781  -0.384  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.338  -0.947  -0.911  1.00  0.00           H  
HETATM   29  H2  UNL     1      -7.353   0.378  -2.178  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.179   0.769  -0.453  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.560  -2.019  -2.023  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.201  -1.903  -0.259  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.086  -2.445  -1.675  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.347  -0.773  -2.410  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.038  -1.499   0.507  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.008  -1.106  -1.455  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.760   1.236   3.404  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.695   1.957   3.858  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.787  -0.443  -0.966  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.399  -1.001  -2.517  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.727  -1.112  -3.303  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.696   0.857   1.066  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.758   1.321  -0.365  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.395   0.635   1.135  1.00  0.00           H  
HETATM   45  H18 UNL     1      -5.547   0.820   0.504  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.908   1.833  -0.797  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   26   35
CONECT    6    7   36
CONECT    7    8    8   25
CONECT    8    9
CONECT    9   10   10   37
CONECT   10   11   24
CONECT   11   12   12
CONECT   12   13   38
CONECT   13   14   14
CONECT   14   15   24
CONECT   15   16   39
CONECT   16   17   17   23
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   21   22   23   23
CONECT   23   42
CONECT   24   25   25
CONECT   26   27   43   44
CONECT   27   45   46
END

HMDB0252162
     RDKit          3D
Falnidamol
 46 49  0  0  0  0  0  0  0  0999 V2000
   -6.8849    0.0173   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4400   -0.0773   -1.3410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002   -1.4530   -1.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115   -1.4422   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -0.7875   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.7305   -0.5657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.1749    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771    0.3063    1.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.8496    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.9194    2.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    1.4591    3.2708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    1.5148    3.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    1.0407    1.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    0.4887    0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -0.0268   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -0.0591   -0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1763   -0.6098   -1.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717   -0.6755   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4997   -0.1949   -1.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -0.2741   -2.0351 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    0.3539   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948    0.9757    0.6468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    0.4163    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5626    0.4219    1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   -0.1177    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606    0.5212    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    0.7811   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3385   -0.9471   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    0.3776   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1788    0.7693   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5602   -2.0191   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.9031   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -2.4452   -1.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -0.7731   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -1.4991    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -1.1057   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604    1.2361    3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954    1.9567    3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -0.4427   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.0015   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7270   -1.1116   -3.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    0.8571    1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582    1.3209   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.6347    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473    0.8204    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    1.8327   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  1  0
 27  2  1  0
 25  7  1  0
 24 10  1  0
 23 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
BIBX 1382BS	MeSH
BIBX1382BS	MeSH
BIBX-1382BS	MeSH
BIBX-1382falnidamol	ChEMBL

Chemical Formula

C₁₈H₁₉ClFN₇

Average Molecular Weight

387.85

Monoisotopic Molecular Weight

387.1374495

IUPAC Name

N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine

Traditional Name

N8-(3-chloro-4-fluorophenyl)-N2-(1-methylpiperidin-4-yl)pyrimido[5,4-d][1,3]diazine-2,8-diamine

CAS Registry Number

Not Available

SMILES

CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1

InChI Identifier

InChI=1S/C18H19ClFN7/c1-27-6-4-11(5-7-27)25-18-21-9-15-16(26-18)17(23-10-22-15)24-12-2-3-14(20)13(19)8-12/h2-3,8-11H,4-7H2,1H3,(H,21,25,26)(H,22,23,24)

InChI Key

FTFRZXFNZVCRSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Aminopyrimidine
Chlorobenzene
Fluorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
Aryl chloride
Aryl fluoride
Aryl halide
Piperidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Secondary amine
Organoheterocyclic compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252162)

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	2.98	ALOGPS
logP	2.85	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.5 m³·mol⁻¹	ChemAxon
Polarizability	39.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	192.258	30932474
DeepCCS	[M-H]-	189.84	30932474
DeepCCS	[M-2H]-	224.275	30932474
DeepCCS	[M+Na]+	200.085	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.5	32859911
AllCCS	[M+HCOO]-	187.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Falnidamol	CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1	4326.9	Standard polar	33892256
Falnidamol	CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1	3256.7	Standard non polar	33892256
Falnidamol	CN1CCC(CC1)NC1=NC=C2N=CN=C(NC3=CC=C(F)C(Cl)=C3)C2=N1	3497.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Falnidamol,1TMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(NC4=CC=C(F)C(Cl)=C4)C3=N2)[Si](C)(C)C)CC1	3255.2	Semi standard non polar	33892256
Falnidamol,1TMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(NC4=CC=C(F)C(Cl)=C4)C3=N2)[Si](C)(C)C)CC1	3082.3	Standard non polar	33892256
Falnidamol,1TMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(NC4=CC=C(F)C(Cl)=C4)C3=N2)[Si](C)(C)C)CC1	4854.4	Standard polar	33892256
Falnidamol,1TMS,isomer #2	CN1CCC(NC2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C)C3=N2)CC1	3106.5	Semi standard non polar	33892256
Falnidamol,1TMS,isomer #2	CN1CCC(NC2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C)C3=N2)CC1	3070.4	Standard non polar	33892256
Falnidamol,1TMS,isomer #2	CN1CCC(NC2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C)C3=N2)CC1	4732.5	Standard polar	33892256
Falnidamol,2TMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C)C3=N2)[Si](C)(C)C)CC1	3088.0	Semi standard non polar	33892256
Falnidamol,2TMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C)C3=N2)[Si](C)(C)C)CC1	3071.8	Standard non polar	33892256
Falnidamol,2TMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C)C3=N2)[Si](C)(C)C)CC1	4334.5	Standard polar	33892256
Falnidamol,1TBDMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(NC4=CC=C(F)C(Cl)=C4)C3=N2)[Si](C)(C)C(C)(C)C)CC1	3394.3	Semi standard non polar	33892256
Falnidamol,1TBDMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(NC4=CC=C(F)C(Cl)=C4)C3=N2)[Si](C)(C)C(C)(C)C)CC1	3257.1	Standard non polar	33892256
Falnidamol,1TBDMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(NC4=CC=C(F)C(Cl)=C4)C3=N2)[Si](C)(C)C(C)(C)C)CC1	4883.3	Standard polar	33892256
Falnidamol,1TBDMS,isomer #2	CN1CCC(NC2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C(C)(C)C)C3=N2)CC1	3257.4	Semi standard non polar	33892256
Falnidamol,1TBDMS,isomer #2	CN1CCC(NC2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C(C)(C)C)C3=N2)CC1	3250.9	Standard non polar	33892256
Falnidamol,1TBDMS,isomer #2	CN1CCC(NC2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C(C)(C)C)C3=N2)CC1	4754.3	Standard polar	33892256
Falnidamol,2TBDMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)CC1	3382.0	Semi standard non polar	33892256
Falnidamol,2TBDMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)CC1	3411.7	Standard non polar	33892256
Falnidamol,2TBDMS,isomer #1	CN1CCC(N(C2=NC=C3N=CN=C(N(C4=CC=C(F)C(Cl)=C4)[Si](C)(C)C(C)(C)C)C3=N2)[Si](C)(C)C(C)(C)C)CC1	4376.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Falnidamol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3339000000-91ff52246f877166f31c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Falnidamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 10V, Positive-QTOF	splash10-000i-0009000000-c53505bf68b9ddc2fff3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 20V, Positive-QTOF	splash10-000i-2029000000-33d7f0505609b2fea0d6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 40V, Positive-QTOF	splash10-01ot-7591000000-70db8ad5cb2eb486761e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 10V, Negative-QTOF	splash10-000i-0009000000-b2bbf0afe206371c5555	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 20V, Negative-QTOF	splash10-052r-7229000000-afb933d88c333b213da4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 40V, Negative-QTOF	splash10-05mo-1952000000-2bf50d5286b5bd244579	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 10V, Positive-QTOF	splash10-000i-0009000000-e16d6436b8782f484d1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 20V, Positive-QTOF	splash10-000i-0009000000-e16d6436b8782f484d1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 40V, Positive-QTOF	splash10-01u4-2139000000-d56df7a8391388458dd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 10V, Negative-QTOF	splash10-000i-0009000000-547576859068f5356c61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 20V, Negative-QTOF	splash10-000i-0009000000-d56de82b79d4f0177bf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Falnidamol 40V, Negative-QTOF	splash10-01q9-3493000000-0285e17582425ec10308	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

DB12966

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918508

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 ]

Showing metabocard for Falnidamol (HMDB0252162)

MOL for HMDB0252162 (Falnidamol)

3D MOL for HMDB0252162 (Falnidamol)

3D SDF for HMDB0252162 (Falnidamol)

3D-SDF for HMDB0252162 (Falnidamol)

PDB for HMDB0252162 (Falnidamol)

3D PDB for HMDB0252162 (Falnidamol)

SMILES for HMDB0252162 (Falnidamol)

INCHI for HMDB0252162 (Falnidamol)

Structure for HMDB0252162 (Falnidamol)

3D Structure for HMDB0252162 (Falnidamol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra