Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1784)
Drug Name
INN-00835
Synonyms SCHEMBL678511; AC1L42N3
Indication Depression [ICD11: 6A71] Discontinued [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 694.8 Topological Polar Surface Area 272
Heavy Atom Count 50 Rotatable Bond Count 16
Hydrogen Bond Donor Count 10 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
177265
PubChem SID
33500733 ; 80560073 ; 104426252 ; 137263823 ; 226973350
CAS Number
173240-15-8
TTD Drug ID
D07GLF
Formula
C33H43FN10O6
Canonical SMILES
C1C(CNC1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(=O)C(CC4=CC=C(C=C4)F)N)O
InChI
1S/C33H43FN10O6/c34-20-9-7-18(8-10-20)12-23(35)29(47)44-32(50)27(13-19-15-39-24-5-2-1-4-22(19)24)42-28(46)17-41-30(48)25(6-3-11-38-33(36)37)43-31(49)26-14-21(45)16-40-26/h1-2,4-5,7-10,15,21,23,25-27,39-40,45H,3,6,11-14,16-17,35H2,(H,41,48)(H,42,46)(H,43,49)(H4,36,37,38)(H,44,47,50)/t21-,23+,25+,26+,27+/m1/s1
InChIKey
PYBUXPIJUALBLW-RCNLLYRESA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
INN-00835 M1 PDM007671 N. A. Conjugation - Alkyl-OH-glucuronidation 1 Human
INN-00835 M2 PDM007672 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800008884)
2 Antidepressants: Past, Present and Future. Edited by Sheldon H. Preskorn Christina Y. Stanga John P. Feighner Ruth Ross. Page: 574.

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