Details of the Drug

General Information of Drug (ID: DM9HUYP)

Drug Name

ZANOTERONE

Synonyms

ZANOTERONE; 107000-34-0; UNII-XQ5V1W49JG; XQ5V1W49JG; WIN-49596; Zanoterone [USAN:INN]; Win 49,596; Zanoterone (USAN/INN); win49596; SCHEMBL60980; CHEMBL1908363; DTXSID50147873; BDBM50368314; 1'-(Methylsulfonyl)-1'H-5alpha,17alpha-pregn-20-yno(3,2-c)pyrazol-17-ol; D06357; 34004-EP2305642A2; 34004-EP2298765A1; 34004-EP2275420A1; 34004-EP2311453A1; 34004-EP2298764A1; 34004-EP2298748A2; 34004-EP2295416A2; 34004-EP2295055A2; 1'H-Pregn-20-yno(3,2-c)pyrazol-17-ol, 1'-(methylsulfonyl)-, (5alpha,17alpha)-

Indication

Disease Entry	ICD 11	Status	REF
Prostate hyperplasia	GA90	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

416.6

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C23H32N2O3S
IUPAC Name: (1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-methylsulfonyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-dien-17-ol
Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(CC5=CN(N=C5C4)S(=O)(=O)C)C
InChI: InChI=1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1
InChIKey: MHDDZDPNIDVLNK-ZGIWMXSJSA-N

Cross-matching ID

PubChem CID: 9844827
CAS Number: 107000-34-0
TTD ID: D04NNJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor (AR)	TTS64P2	ANDR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Prostate hyperplasia

ICD Disease Classification

GA90

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor (AR)	DTT	AR	2.13E-01	-0.07	-0.11

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002570)
2	Antiandrogenic steroidal sulfonyl heterocycles. Utility of electrostatic complementarity in defining bioisosteric sulfonyl heterocycles. J Med Chem. 1992 May 15;35(10):1663-70.