Details of the Drug

General Information of Drug (ID: DMVQ6RN)

Drug Name

(5BETA)-PREGNANE-3,20-DIONE

Synonyms

5beta-Pregnane-3,20-dione; 3,20-Pregnanedione; 5beta-Pregnan-3,20-dione; 128-23-4; 5beta-Dihydroprogesterone; (5BETA)-PREGNANE-3,20-DIONE; NSC 82868; UNII-105J2Q45A0; 5beta-Dihydro Progesterone; 5.beta.-Dihydroprogesterone; 5.beta.-Pregnan-3,20-dione; CHEBI:30154; Pregnane-3,20-dione, (5b)-; XMRPGKVKISIQBV-XWOJZHJZSA-N; 105J2Q45A0; 5b-pregnane-3,20-dione; CI2; (5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one; 5.beta.-Pregnane-3,20-dione

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): 0

Molecular Weight (mw)

316.5

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C21H32O2
IUPAC Name: (5R,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
InChIKey: XMRPGKVKISIQBV-XWOJZHJZSA-N

Cross-matching ID

PubChem CID: 92745
ChEBI ID: CHEBI:30154
CAS Number: 128-23-4
DrugBank ID: DB07557
TTD ID: D05DMH

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	Inhibitor	[2]
Retinoic acid receptor RXR-alpha (RXRA)	TT6PEUO	RXRA_HUMAN	Inhibitor	[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: 2759).
2	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.