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

General Information of Drug (ID: DR2940)
Drug Name
AZD0837
Prodrug Info AZD0837 is the prodrug of AR-H067637
Synonyms
Atecegatran metoxil; Atecegatran fexenetil; UNII-4GU1D587JV; 4GU1D587JV; AZD0837; AZD 0837; 433937-93-0; Atecegatran metoxil [INN]; Atecegatran fexenetil [INN]; SCHEMBL9914214; DB12507; 2-Azetidinecarboxamide, 1-((2R)-(3-chloro-5- (difluoromethoxy)phenyl)hydroxyacetyl)-N-((4-(imino(methoxyamino)methyl)phenyl)methyl)-, (2S)-
Indication Atrial fibrillation [ICD11: BC81] Discontinued in Phase 2 [1]
Thrombosis [ICD11: ICD11: DB61-GB90] Discontinued in Phase 2 [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 496.9 Topological Polar Surface Area 127
Heavy Atom Count 34 Rotatable Bond Count 9
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
9961205
CAS Number
433937-93-0
TTD Drug ID
D0B1KK
Formula
C22H23ClF2N4O5
Canonical SMILES
CO/N=C(/C1=CC=C(C=C1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3=CC(=CC(=C3)Cl)OC(F)F)O)\\N
InChI
InChI=1S/C22H23ClF2N4O5/c1-33-28-19(26)13-4-2-12(3-5-13)11-27-20(31)17-6-7-29(17)21(32)18(30)14-8-15(23)10-16(9-14)34-22(24)25/h2-5,8-10,17-18,22,30H,6-7,11H2,1H3,(H2,26,28)(H,27,31)/t17-,18+/m0/s1
InChIKey
XSNMGLZVFNDDPW-ZWKOTPCHSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
AR-H069927 DM015630
10206210
Oxidation - Oxidation 1 [3]
AR-H067637 DM015528
9811290
Reduction - Reduction 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR011862 AZD0837 AR-H069927 Oxidation - Oxidation CYP2J2;CYP2C19 ... [3]
MR011863 AR-H069927 AR-H067637 Reduction - Reduction Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_HUMAN
1.14.14.1
[3]
Cytochrome P450 2J2 (CYP2J2) DME0031 Homo sapiens
CP2J2_HUMAN
1.14.14.24
[3]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7682).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7682).
3 Combined in vitro-in vivo approach to assess the hepatobiliary disposition of a novel oral thrombin inhibitor

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