Details of the Drug | DrugMAP

General Information of Drug (ID: DM8W7VL)

Drug Name	CS-6969
Synonyms	Hydroxycholesterol; 24-hydroxycholesterol; IOWMKBFJCNLRTC-GHMQSXNDSA-N; SCHEMBL200705; cholest-5-ene-3beta,24-diol; 30271-38-6; 474-73-7; CHEBI:50515; CS-6969; CTK4J0024; HY-N2370
Structure
Structure	3D MOL			2D MOL
#Ro5 Violations (Lipinski): 1	Molecular Weight (mw)			402.7
	Logarithm of the Partition Coefficient (xlogp)			7
	Rotatable Bond Count (rotbonds)			5
	Hydrogen Bond Donor Count (hbonddonor)			2
	Hydrogen Bond Acceptor Count (hbondacc)			2
Chemical Identifiers	Formula C27H46O2 IUPAC Name (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol Canonical SMILES CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O InChI IOWMKBFJCNLRTC-GHMQSXNDSA-N InChIKey 1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1
Cross-matching ID	PubChem CID 12302757 ChEBI ID CHEBI:50515 CAS Number 474-73-7 INTEDE ID DR2505

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Oxysterol 7-alpha-hydroxylase (CYP39A1)_{Main DME}	DEEG96X	CP39A_HUMAN	Substrate	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Association of CYP39A1, RUNX2 and oxidized alpha-1 antitrypsin expression in relation to cholangiocarcinoma progression. Asian Pac J Cancer Prev. 2014;15(23):10187-92.