Details of the Drug

General Information of Drug (ID: DMI3J0F)

Drug Name
CTK1G9578
Synonyms
Delta(5)-androstene-3,17-dione; HEE11L5C3G; SCHEMBL1419434; SQGZFRITSMYKRH-QAGGRKNESA-N; ZINC100041759; delta5-ADD; delta5-Androstene-3,17-dione; .DELTA.5-Androsten-3,17-dione; .DELTA.5-Androstene-3,17-dione; 5-Androsten-3,17-dione; 5-Androstene-3,17-dione; 5-Androstenedione; 571-36-8; AC1L4NSA; AC1Q6OKV; Androst-5-en-3,17-dione; Androst-5-ene-3,17-dione; Androst-5-ene-3,17-dione (8CI)(9CI); C20252; CHEBI:83865; CHEMBL1743203; DB01456; NSC 12873; NSC-12873; NSC12873; UNII-HEE11L5C3G
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 286.4
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H26O2
IUPAC Name
(8R,9S,10R,13S,14S)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Canonical SMILES
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(=O)C4)C
InChI
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey
SQGZFRITSMYKRH-QAGGRKNESA-N
Cross-matching ID
PubChem CID
160531
ChEBI ID
CHEMBL83865
CAS Number
571-36-8
UNII
HEE11L5C3G
DrugBank ID
DB01456
INTEDE ID
DR0018
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structure and mechanism of the complex between cytochrome P4503A4 and ritonavir. Proc Natl Acad Sci U S A. 2010 Oct 26;107(43):18422-7.