Details of the Drug

General Information of Drug (ID: DMRPU10)

Drug Name
BMS-488043
Synonyms AIDS171276; BMS043; BMS488043; BMS-043; 1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus infection 1C62 Discontinued in Phase 2 [1]
Affected Organisms
Human Immunodeficiency VirusHumans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 422.4
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H22N4O5
IUPAC Name
1-(4-benzoylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
Canonical SMILES
COC1=CN=C(C2=C1C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4)OC
InChI
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
Cross-matching ID
PubChem CID
507806
ChEBI ID
CHEMBL238103
CAS Number
452296-83-2
UNII
MKS21EJ435
DrugBank ID
DB05532
TTD ID
D09EVZ
INTEDE ID
DR1781
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Envelope glycoprotein gp120 (HIV gp120) TTBYP1X ENV_HV1H2 Modulator [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations.J Mol Model.2013 Feb;19(2):905-17.
3 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.