Details of the Drug

General Information of Drug (ID: DMZB6LO)

Drug Name
OPC-167832
Synonyms 1883747-71-4; 5-(((3R,4R)-1-(4-Chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl)methoxy)-8-fluoro-3,4-dihydroquinolin-2(1H)-one; UNII-1PQN78P4S3; 1PQN78P4S3; SCHEMBL17543112
Indication
Disease Entry ICD 11 Status REF
Tuberculosis 1B10-1B14 Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 456.8
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H20ClF3N2O4
IUPAC Name
5-[[(3R,4R)-1-(4-chloro-2,6-difluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
Canonical SMILES
C1CC(=O)NC2=C(C=CC(=C21)OC[C@@]3(CCN(C[C@H]3O)C4=C(C=C(C=C4F)Cl)F)O)F
InChI
InChI=1S/C21H20ClF3N2O4/c22-11-7-14(24)20(15(25)8-11)27-6-5-21(30,17(28)9-27)10-31-16-3-2-13(23)19-12(16)1-4-18(29)26-19/h2-3,7-8,17,28,30H,1,4-6,9-10H2,(H,26,29)/t17-,21-/m1/s1
InChIKey
XZISSTDXPBUCJA-DYESRHJHSA-N
Cross-matching ID
PubChem CID
118904282
CAS Number
1883747-71-4
UNII
1PQN78P4S3
DrugBank ID
DB17770
TTD ID
D8AF1M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Mycobacterium Decaprenylphosphoryl-beta-D-ribose oxidase (McyB dprE1) TTLOHU4 DPRE1_MYCTU Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT03678688) A Phase 1/2 Trial of Multiple Oral Doses of OPC-167832 for Uncomplicated Pulmonary Tuberculosis. U.S. National Institutes of Health.
2 OPC-167832, a Novel Carbostyril Derivative with Potent Antituberculosis Activity as a DprE1 Inhibitor. Antimicrob Agents Chemother. 2020 May 21;64(6):e02020-19.