Details of the Drug

General Information of Drug (ID: DMY1UGV)

Drug Name
BC-3781 intravenous
Synonyms BC-3781 (intravenous), Nabriva; BC-3781 (oral), Nabriva
Indication
Disease Entry ICD 11 Status REF
Bacterial infection 1A00-1C4Z Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 507.7
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C28H45NO5S
IUPAC Name
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-amino-2-hydroxycyclohexyl)sulfanylacetate
Canonical SMILES
C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)C
InChI
InChI=1S/C28H45NO5S/c1-6-26(4)14-22(34-23(32)15-35-21-8-7-18(29)13-20(21)31)27(5)16(2)9-11-28(17(3)25(26)33)12-10-19(30)24(27)28/h6,16-18,20-22,24-25,31,33H,1,7-15,29H2,2-5H3/t16-,17+,18?,20?,21?,22-,24+,25+,26-,27+,28+/m1/s1
InChIKey
KPVIXBKIJXZQJX-IJUBVZAWSA-N
Cross-matching ID
PubChem CID
52918381
CAS Number
1061872-97-6
TTD ID
D00WZK
INTEDE ID
DR1830

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Protein synthesis (Bact PROS) TT2VX74 NOUNIPROTAC 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 ClinicalTrials.gov (NCT01119105) Study Comparing the Safety and Efficacy of Two Doses of BC-3781 vs Vancomycin in Patients With Acute Bacterial Skin and Skin Structure Infection (ABSSSI). U.S. National Institutes of Health.
2 Antimicrobial activity of the pleuromutilin antibiotic BC-3781 against bacterial pathogens isolated in the SENTRY antimicrobial surveillance program in 2010. Antimicrob Agents Chemother. 2013 Sep;57(9):4489-95.
3 BC-3781: Evaluation of the CYP3A Interaction Potential.