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
SQGZFRITSMYKRH-QAGGRKNESA-N
InChIKey
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
Cross-matching ID
PubChem CID
160531
ChEBI ID
CHEBI:83865
CAS Number
571-36-8
DrugBank ID
DB01456
INTEDE ID
DR0018

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glutathione S-transferase A1 (GSTA1) OTA7K5XA GSTA1_HUMAN Regulation of Drug Effects [2]
Glutathione S-transferase A3 (GSTA3) OTJ3REE3 GSTA3_HUMAN Regulation of Drug Effects [3]
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.
2 Genetic analysis of glutathione S-transferase A1 polymorphism in the Chinese population and the influence of genotype on enzymatic properties. Toxicol Sci. 2006 Feb;89(2):438-43. doi: 10.1093/toxsci/kfj037. Epub 2005 Nov 9.
3 Targeting human glutathione transferase A3-3 attenuates progesterone production in human steroidogenic cells. Biochem J. 2008 Aug 15;414(1):103-9. doi: 10.1042/BJ20080397.