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

General Information of Drug (ID: DR2921)
Drug Name
Tr-14035
Synonyms
232271-19-1; TR-14035; (S)-2-(2,6-Dichlorobenzamido)-3-(2',6'-dimethoxy-[1,1'-biphenyl]-4-yl)propanoic acid; CHEMBL91485; N-(2,6-DICHLOROBENZOYL)-4-(2,6-DIMETHOXYPHENYL)-L-PHENYLALANINE; C24H21Cl2NO5; DRSJLVGDSNWQBI-SFHVURJKSA-N; TR 14035; SCHEMBL1222491; BDBM16801; CTK8C1530; MolPort-023-334-229; ZINC1490484; ANW-66841; N-Acyl-4-arylphenylalanine analogue.; AKOS016008162; CS-1812; CS-W000631; MP-2027; NCGC00390619-01; SB683698; HY-15770; AK-95353; AJ-26339; KB-210922; TC-155586; AB0077984; AX8237663; ST24020804; Z4458
Indication Multiple sclerosis [ICD11: 8A40] Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 474.3 Topological Polar Surface Area 84.9
Heavy Atom Count 32 Rotatable Bond Count 8
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
9912743
CAS Number
232271-19-1
TTD Drug ID
D02WII
Formula
C24H21Cl2NO5
Canonical SMILES
COC1=C(C(=CC=C1)OC)C2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C24H21Cl2NO5/c1-31-19-7-4-8-20(32-2)21(19)15-11-9-14(10-12-15)13-18(24(29)30)27-23(28)22-16(25)5-3-6-17(22)26/h3-12,18H,13H2,1-2H3,(H,27,28)(H,29,30)/t18-/m0/s1
InChIKey
DRSJLVGDSNWQBI-SFHVURJKSA-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
TR-14081 DM016163
54189597
Oxidation - O-desmethylation 1 [2]
TR-14516 DM016167
54345386
Oxidation - Hydroxylation 1 [2]
TR-14081 sulfate DM019566 N. A. Conjugation - O-sulfate conjugation 2 [2]
TR-14331 DM016171
54495351
Oxidation - Di-O-desmethylation 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR012214 TR-14035 TR-14081 Oxidation - O-desmethylation CYP2C9 [2]
MR012217 TR-14035 TR-14516 Oxidation - Hydroxylation Unclear [2]
MR012215 TR-14081 TR-14331 Oxidation - Di-O-desmethylation CYP1A1 [2]
MR012216 TR-14081 TR-14081 sulfate Conjugation - O-sulfate conjugation Unclear [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2C9 (CYP2C9) DME0019 Homo sapiens
CP2C9_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 800012563)
2 Pharmacokinetics and metabolism of TR-14035, a novel antagonist of a4ss1/a4ss7 integrin mediated cell adhesion, in rat and dog

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