Details of the Drug

General Information of Drug (ID: DMV50R1)

Drug Name

HE3235

Synonyms

Apoptone; HE3235; UNII-891O182ZP5; 183387-50-0; HE 3235; 891O182ZP5; SCHEMBL3402872; Pregn-20-yne-3,17-diol, (3alpha,5alpha,17alpha)-; DTXSID70171418; MolPort-044-561-946; ZINC5921098

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[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)

4.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C21H32O2
IUPAC Name: (3R,5S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
Canonical SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C#C)O)C)O
InChI: InChI=1S/C21H32O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey: CKAXZOYFIHQCBN-JRRMKBMNSA-N

Cross-matching ID

PubChem CID: 42611099
CAS Number: 183387-50-0
TTD ID: D0N3IA
INTEDE ID: DR1836

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostate cance cell (PCC)	TTYA7V2	NOUNIPROTAC	Inhibitor	[1]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[2]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	17alpha-alkynyl 3alpha, 17beta-androstanediol non-clinical and clinical pharmacology, pharmacokinetics and metabolism. Invest New Drugs. 2012 Feb;30(1):59-78.
2	17alpha-alkynyl 3alpha, 17beta-androstanediol non-clinical and clinical pharmacology, pharmacokinetics and metabolism. Invest New Drugs. 2012 Feb;30(1):59-78.