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

General Information of Drug (ID: DR1830)
Drug Name
BC-3781
Synonyms BC3781; BC 3781; SCHEMBL20885471; DB12430; 1061872-97-6; Q27263341
Indication Pneumocystis pneumonia [ICD11: CA40] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 507.7 Topological Polar Surface Area 135
Heavy Atom Count 35 Rotatable Bond Count 6
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 7
Cross-matching ID
PubChem CID
52918381
PubChem SID
123055421 ; 136336688
CAS Number
1061872-97-6
TTD Drug ID
D00WZK
Formula
C28H45NO5S
Canonical SMILES
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CSC4CCC(CC4O)N)C
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
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
Unclear DM009999 N. A. Unclear 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007294 BC-3781 Unclear 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 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).
2 BC-3781: Evaluation of the CYP3A Interaction Potential.
3 BC-3781:Evaluation of the CYP3A Interaction Potential.

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