Details of the Drug

General Information of Drug (ID: DM1ZF3Y)

Drug Name

CH-4933468

Synonyms

CH-5137291; Androgen receptor antagonists (oral, prostate tumor); Androgen receptor antagonists (oral, prostate tumor), Chugai

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

400.9

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C15H17ClN4O3S2
IUPAC Name: 3-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]propane-1-sulfonamide
Canonical SMILES: CC1(C(=O)N(C(=S)N1CCCS(=O)(=O)N)C2=CC(=C(C=C2)C#N)Cl)C
InChI: InChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)
InChIKey: DSIHXMZSDDJEHM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Prostate-specific antigen (KLK3)	OTFGSBFJ	KLK3_HUMAN	Gene/Protein Processing	[2]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Prostate cancer

ICD Disease Classification

2C82.0

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)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The ChEMBL database in 2017. Nucleic Acids Res. 2017 Jan 4;45(D1):D945-D954.
2	Biological properties of androgen receptor pure antagonist for treatment of castration-resistant prostate cancer: optimization from lead compound to CH5137291. Prostate. 2011 Sep;71(12):1344-56. doi: 10.1002/pros.21351. Epub 2011 Feb 9.