Details of the Drug

General Information of Drug (ID: DM7RXQ6)

Drug Name

androstenol

Synonyms

5alpha-Androst-16-en-3alpha-ol; Androstenol; 1153-51-1; Androst-16-en-3alpha-ol; 16,17-ANDROSTENE-3-OL; Androst-16-en-3-ol; 3alpha-Hydroxyandrost-16-ene; alpha-androstenol; UNII-48K9VAM062; (3alpha,5alpha)-Androst-16-en-3-ol; Androst-16-en-3-ol, (3alpha,5alpha)-; CHEMBL142348; CHEBI:40933; KRVXMNNRSSQZJP-PHFHYRSDSA-N; 48K9VAM062; Androst-16-en-3-ol, (3a,5a)-; androst-16-en-3-ol; 16,17-Androstene-3-Ol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

274.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C19H30O
IUPAC Name: (3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
InChI: InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKey: KRVXMNNRSSQZJP-PHFHYRSDSA-N

Cross-matching ID

PubChem CID: 101989
ChEBI ID: CHEBI:40933
CAS Number: 1153-51-1
DrugBank ID: DB01889
TTD ID: D08XML

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Orphan nuclear receptor NR1I3 (NR1I3)	TTRANFM	NR1I3_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2761).
2	Androstane metabolites bind to and deactivate the nuclear receptor CAR-beta. Nature. 1998 Oct 8;395(6702):612-5.