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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:51:11 UTC

Update Date

2021-09-26 22:58:49 UTC

HMDB ID

HMDB0248503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apafant

Description

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms. 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Apafant is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Apafant 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


  Mrv1533004241523512D          

 31 35  0  0  0  0            999 V2000
    1.6592    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    4.6385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0248503
     RDKit          3D
Apafant
 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.4627   -4.6928   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -4.1940   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -4.7760   -1.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -3.9589   -0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -2.8811   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.0466   -0.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -2.1301    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.5294    0.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.9567    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -0.5432    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.1901    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.2046    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.2152    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.5852    0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.5970   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    1.7689   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    2.0325   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.2818    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.9833    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.1751    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.7702    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -0.0060   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.3362   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.9538   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    3.3066   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    4.0091   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    3.3863   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    2.0758   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    1.3599   -0.3758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.4503   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.7146    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -4.0417   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -5.6803   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -4.8869   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.3500    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.3946    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.0858    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.6378    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.3252   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    0.6125   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    1.4928   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.6750   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    2.6244    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    3.0195    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    0.1778    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    1.1544    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.9077    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.4638   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.7898   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    5.0563   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    3.9531   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -1.7682    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.8132    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 22 30  2  0
 30 31  1  0
  6  2  1  0
 21  7  2  0
 28 23  1  0
 31  5  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 31 52  1  0
 31 53  1  0
M  END


  Mrv1533004241523512D          

 31 35  0  0  0  0            999 V2000
    1.6592    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9491    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    1.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552    2.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    0.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -0.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -1.5718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333   -2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3783   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -2.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    3.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847    4.6385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248503

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NN=C2CN=C(C3=C(SC(CCC(=O)N4CCOCC4)=C3)N12)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3

> <INCHI_KEY>
JGPJQFOROWSRRS-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN5O2S

> <MOLECULAR_WEIGHT>
455.96

> <EXACT_MASS>
455.1182738

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.06327727865571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.606255788666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.492830499249187

> <JCHEM_PKA_STRONGEST_BASIC>
4.570787180431958

> <JCHEM_POLAR_SURFACE_AREA>
72.61

> <JCHEM_REFRACTIVITY>
131.68149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248503
     RDKit          3D
Apafant
 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.4627   -4.6928   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -4.1940   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -4.7760   -1.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -3.9589   -0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -2.8811   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.0466   -0.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -2.1301    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.5294    0.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.9567    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -0.5432    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.1901    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.2046    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.2152    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.5852    0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.5970   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    1.7689   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    2.0325   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.2818    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.9833    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.1751    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.7702    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -0.0060   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.3362   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.9538   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    3.3066   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    4.0091   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    3.3863   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    2.0758   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    1.3599   -0.3758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.4503   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.7146    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -4.0417   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -5.6803   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -4.8869   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.3500    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.3946    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.0858    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.6378    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.3252   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    0.6125   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    1.4928   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.6750   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    2.6244    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    3.0195    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    0.1778    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    1.1544    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.9077    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.4638   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.7898   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    5.0563   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    3.9531   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -1.7682    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.8132    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 22 30  2  0
 30 31  1  0
  6  2  1  0
 21  7  2  0
 28 23  1  0
 31  5  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 31 52  1  0
 31 53  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.097   0.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.638   1.622   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.123   2.032   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       5.192   3.570   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.750   4.111   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.790   2.907   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.250   2.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290   4.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.152   3.570   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.083   2.032   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.402   1.622   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      -2.287   1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.057  -0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.261  -1.411   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.695  -0.849   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -3.032  -2.934   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.598  -3.497   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.369  -5.019   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.573  -5.980   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.006  -5.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.236  -3.894   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.632   5.613   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.020   6.281   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.407   5.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.572   6.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.005   6.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.209   6.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.980   8.493   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.546   9.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.342   8.096   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       1.091   8.658   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    8   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23    5                                                       
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0248503
HETATM    1  C1  UNL     1      -1.463  -4.693  -1.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.862  -4.194  -0.852  1.00  0.00           C  
HETATM    3  N1  UNL     1      -4.028  -4.776  -1.151  1.00  0.00           N  
HETATM    4  N2  UNL     1      -5.023  -3.959  -0.743  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.526  -2.881  -0.198  1.00  0.00           C  
HETATM    6  N3  UNL     1      -3.171  -3.047  -0.276  1.00  0.00           N  
HETATM    7  C4  UNL     1      -2.165  -2.130   0.201  1.00  0.00           C  
HETATM    8  S1  UNL     1      -0.619  -2.529   0.774  1.00  0.00           S  
HETATM    9  C5  UNL     1      -0.100  -0.957   1.244  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.215  -0.543   1.856  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.207  -0.190   0.780  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.470   0.205   1.447  1.00  0.00           C  
HETATM   13  O1  UNL     1       3.602   0.215   2.695  1.00  0.00           O  
HETATM   14  N4  UNL     1       4.570   0.585   0.639  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.489   0.597  -0.810  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.219   1.769  -1.418  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.432   2.033  -0.803  1.00  0.00           O  
HETATM   18  C11 UNL     1       6.243   2.282   0.558  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.836   0.983   1.226  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.178  -0.175   0.924  1.00  0.00           C  
HETATM   21  C14 UNL     1      -2.247  -0.770   0.381  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.450  -0.006  -0.045  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.330   1.336  -0.538  1.00  0.00           C  
HETATM   24  C17 UNL     1      -2.151   1.954  -0.792  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.082   3.307  -1.183  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.239   4.009  -1.311  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.451   3.386  -1.057  1.00  0.00           C  
HETATM   28  C21 UNL     1      -4.502   2.076  -0.678  1.00  0.00           C  
HETATM   29 CL1  UNL     1      -6.059   1.360  -0.376  1.00  0.00          CL  
HETATM   30  N5  UNL     1      -4.688  -0.450  -0.013  1.00  0.00           N  
HETATM   31  C22 UNL     1      -5.200  -1.715   0.407  1.00  0.00           C  
HETATM   32  H1  UNL     1      -0.894  -4.042  -1.757  1.00  0.00           H  
HETATM   33  H2  UNL     1      -1.562  -5.680  -1.569  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.970  -4.887  -0.112  1.00  0.00           H  
HETATM   35  H4  UNL     1       0.991   0.350   2.451  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.579  -1.395   2.430  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.427  -1.086   0.153  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.861   0.638   0.138  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.043  -0.325  -1.147  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.447   0.613  -1.180  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.445   1.493  -2.484  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.570   2.675  -1.495  1.00  0.00           H  
HETATM   43  H12 UNL     1       7.193   2.624   1.000  1.00  0.00           H  
HETATM   44  H13 UNL     1       5.429   3.019   0.734  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.565   0.178   1.014  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.729   1.154   2.329  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.122   0.908   1.185  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.191   1.464  -0.788  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.142   3.790  -1.380  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.294   5.056  -1.607  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.381   3.953  -1.163  1.00  0.00           H  
HETATM   52  H21 UNL     1      -6.279  -1.768   0.077  1.00  0.00           H  
HETATM   53  H22 UNL     1      -5.193  -1.813   1.515  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   31
CONECT    6    7
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   20   20
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   13   14
CONECT   14   15   19
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18
CONECT   18   19   43   44
CONECT   19   45   46
CONECT   20   21   47
CONECT   21   22
CONECT   22   23   30   30
CONECT   23   24   24   28
CONECT   24   25   48
CONECT   25   26   26   49
CONECT   26   27   50
CONECT   27   28   28   51
CONECT   28   29
CONECT   30   31
CONECT   31   52   53
END

HMDB0248503
     RDKit          3D
Apafant
 53 57  0  0  0  0  0  0  0  0999 V2000
   -1.4627   -4.6928   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616   -4.1940   -0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -4.7760   -1.1507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -3.9589   -0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262   -2.8811   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -3.0466   -0.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646   -2.1301    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6186   -2.5294    0.7742 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -0.9567    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151   -0.5432    1.8555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -0.1901    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.2046    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.2152    2.6945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    0.5852    0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    0.5970   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2185    1.7689   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4315    2.0325   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    2.2818    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.9833    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -0.1751    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.7702    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -0.0060   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.3362   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.9538   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    3.3066   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    4.0091   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    3.3863   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    2.0758   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592    1.3599   -0.3758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6885   -0.4503   -0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998   -1.7146    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -4.0417   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -5.6803   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -4.8869   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909    0.3500    2.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.3946    2.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273   -1.0858    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    0.6378    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429   -0.3252   -1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    0.6125   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4455    1.4928   -2.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    2.6750   -1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1934    2.6244    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4292    3.0195    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    0.1778    1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7287    1.1544    2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224    0.9077    1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    1.4638   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1419    3.7898   -1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943    5.0563   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    3.9531   -1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -1.7682    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1929   -1.8132    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  9 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 22 30  2  0
 30 31  1  0
  6  2  1  0
 21  7  2  0
 28 23  1  0
 31  5  1  0
 19 14  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 31 52  1  0
 31 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
WEB 2086 BS	ChEMBL
Triazolodiazepine	MeSH
3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-F)(1,2,4)triazolo(4,3-a)(1,4)diazepine-2-yl)-1-(4-morpholinyl)-1-propanone	MeSH

Chemical Formula

C₂₂H₂₂ClN₅O₂S

Average Molecular Weight

455.96

Monoisotopic Molecular Weight

455.1182738

IUPAC Name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one

Traditional Name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(morpholin-4-yl)propan-1-one

CAS Registry Number

Not Available

SMILES

CC1=NN=C2CN=C(C3=C(SC(CCC(=O)N4CCOCC4)=C3)N12)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C22H22ClN5O2S/c1-14-25-26-19-13-24-21(16-4-2-3-5-18(16)23)17-12-15(31-22(17)28(14)19)6-7-20(29)27-8-10-30-11-9-27/h2-5,12H,6-11,13H2,1H3

InChI Key

JGPJQFOROWSRRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienodiazepines

Sub Class

Not Available

Direct Parent

Thienodiazepines

Alternative Parents

Substituents

Thieno-para-diazepine
2,3,5-trisubstituted thiophene
Para-diazepine
Halobenzene
Chlorobenzene
Morpholine
Oxazinane
Aryl chloride
Aryl halide
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Thiophene
Azole
1,2,4-triazole
Heteroaromatic compound
Ketimine
Carboxamide group
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Imine
Carbonyl group
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen 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)

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	3.02	ALOGPS
logP	2.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	18.49	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	72.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	131.68 m³·mol⁻¹	ChemAxon
Polarizability	47.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	231.413	30932474
DeepCCS	[M+Na]+	207.163	30932474
AllCCS	[M+H]+	205.4	32859911
AllCCS	[M+H-H2O]+	203.1	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	208.1	32859911
AllCCS	[M-H]-	205.0	32859911
AllCCS	[M+Na-2H]-	205.4	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apafant	CC1=NN=C2CN=C(C3=C(SC(CCC(=O)N4CCOCC4)=C3)N12)C1=CC=CC=C1Cl	4647.9	Standard polar	33892256
Apafant	CC1=NN=C2CN=C(C3=C(SC(CCC(=O)N4CCOCC4)=C3)N12)C1=CC=CC=C1Cl	3960.1	Standard non polar	33892256
Apafant	CC1=NN=C2CN=C(C3=C(SC(CCC(=O)N4CCOCC4)=C3)N12)C1=CC=CC=C1Cl	4162.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Apafant GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9102100000-3721ac4ac1861f6a3a99	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apafant 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 - Apafant 10V, Positive-QTOF	splash10-0a4i-3023900000-353e5c443c1736bdda75	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 20V, Positive-QTOF	splash10-052u-9607400000-ebad7fe3394c23f0ffae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 40V, Positive-QTOF	splash10-000i-9221000000-648efc3f530474983fdc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 10V, Negative-QTOF	splash10-0udi-0002900000-73ed74f693e52c691852	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 20V, Negative-QTOF	splash10-001i-2190100000-eafc86941d5940556cd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 40V, Negative-QTOF	splash10-000i-9124000000-f7a056974501709d09e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 10V, Positive-QTOF	splash10-0a4i-0001900000-e38d3833e2b683e54d0b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 20V, Positive-QTOF	splash10-0a4i-0001900000-3037d12ef573111cc155	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 40V, Positive-QTOF	splash10-02dm-1209200000-3f80d41ec5edbf133a7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 10V, Negative-QTOF	splash10-0udi-0000900000-10ab95ebea1aa1df4dfc	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 20V, Negative-QTOF	splash10-0ue9-3001900000-bc0c9929df55b76e5ef2	2021-10-19	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apafant 40V, Negative-QTOF	splash10-0h32-3027900000-f848db24c01b6ab0cd2a	2021-10-19	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

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

65889

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 Apafant (HMDB0248503)

MOL for HMDB0248503 (Apafant)

3D MOL for HMDB0248503 (Apafant)

3D SDF for HMDB0248503 (Apafant)

3D-SDF for HMDB0248503 (Apafant)

PDB for HMDB0248503 (Apafant)

3D PDB for HMDB0248503 (Apafant)

SMILES for HMDB0248503 (Apafant)

INCHI for HMDB0248503 (Apafant)

Structure for HMDB0248503 (Apafant)

3D Structure for HMDB0248503 (Apafant)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra