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

General Information of Drug (ID: DR1781)
Drug Name
BMS-488043
Synonyms
BMS 043; BMS 488043; BMS-043; BMS-488043; BMS043; BMS488043; DBPMWRYLTBNCCE-UHFFFAOYSA-N; MKS21EJ435; SCHEMBL2688411; ZINC28826898; 1-(4-Benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo(2,3-c)pyridin-3-yl)ethane-1,2-dione; 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione; 1-Benzoyl-4-(2-(4,7-dimethoxy-1H-pyrrolo(2,3-c)pyridin-3-yl)-2-oxoacetyl]piperazine; 452296-83-2; AC1LA5X7; API0007769; BDBM50228465; CHEMBL238103; DTXSID501006367; UNII-MKS21EJ435
Indication Human immunodeficiency virus infection [ICD11: 1C60] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 422.4 Topological Polar Surface Area 105
Heavy Atom Count 31 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 6
Cross-matching ID
PubChem CID
507806
PubChem SID
808556 ; 8667250 ; 12015778 ; 15116651 ; 38692760 ; 51032133 ; 103539804 ; 104097911 ; 109733807 ; 135263037 ; 135264029 ; 142238999 ; 198989902 ; 228776552 ; 244826252 ; 248958930 ; 251963004 ; 252215025
CAS Number
452296-83-2
TTD Drug ID
D09EVZ
Formula
C22H22N4O5
Canonical SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC
InChI
1S/C22H22N4O5/c1-30-16-13-24-20(31-2)18-17(16)15(12-23-18)19(27)22(29)26-10-8-25(9-11-26)21(28)14-6-4-3-5-7-14/h3-7,12-13,23H,8-11H2,1-2H3
InChIKey
DBPMWRYLTBNCCE-UHFFFAOYSA-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
BMS-488043 Metabolite M1 DM004146 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004543 BMS-488043 BMS-488043 Metabolite M1 Unclear CYP3A4 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[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 800020278)
2 Antiviral activity, pharmacokinetics, and safety of BMS-488043, a novel oral small-molecule HIV-1 attachment inhibitor, in HIV-1-infected subjects. Antimicrob Agents Chemother. 2011 Feb;55(2):722-8.
3 Utilization of in vitro Caco-2 permeability and liver microsomal half-life screens in discovering BMS-488043, a novel HIV-1 attachment inhibitor with improved pharmacokinetic properties

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