Details of the Drug

General Information of Drug (ID: DMILMHZ)

Drug Name

BMS-564929

Synonyms

BMS-564929; 627530-84-1; UNII-9BLW27W4X7; BMS 564929; 9BLW27W4X7; C14H12ClN3O3; 2-Chloro-4-[(7r,7as)-7-Hydroxy-1,3-Dioxotetrahydro-1h-Pyrrolo[1,2-C]imidazol-2(3h)-Yl]-3-Methylbenzonitrile; 2-Chloro-3-methyl-4-[(7R,7AS)-tetrahydro-7-hydroxy-1,3-dioxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]benzonitrile; KEJORAMIZFOODM-PWSUYJOCSA-N; 2nw4; SCHEMBL2967577; DTXSID50432357; ZINC3938678; 3500AH; AKOS027288930; CS-1381; DB07286; BMS-564,929; NCGC00378909-01; HY-12111; 8NH; KB-75607; BMS 564929;BMS564929; W-5594; S900006120

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

305.71

Topological Polar Surface Area (xlogp)

1.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H12ClN3O3
IUPAC Name: 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
Canonical SMILES: CC1=C(C=CC(=C1Cl)C#N)N2C(=O)[C@@H]3[C@@H](CCN3C2=O)O
InChI: InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N

Cross-matching ID

PubChem CID: 9882972
CAS Number: 627530-84-1
DrugBank ID: DB07286
TTD ID: D0F5JY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor messenger RNA (AR mRNA)	TTKPW01	ANDR_HUMAN	Inhibitor	[1]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor messenger RNA (AR mRNA)	DTT	AR	4.81E-01	-0.23	-0.29

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	N-aryl-oxazolidin-2-imine muscle selective androgen receptor modulators enhance potency through pharmacophore reorientation. J Med Chem. 2009 May 14;52(9):2794-8.
2	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. (Target id: 628).
3	Synthesis and biological activity of a novel, highly potent progesterone receptor antagonist. J Med Chem. 2000 Dec 28;43(26):5010-6.
4	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
5	Clinical pipeline report, company report or official report of ISIS Pharmaceuticals.
6	2011 Pipeline of Santaris Pharma.
7	Effect of essential oils, such as raspberry ketone and its derivatives, on antiandrogenic activity based on in vitro reporter gene assay. Bioorg Med Chem Lett. 2010 Apr 1;20(7):2111-4.
8	Rational design and synthesis of 4-((1R,2R)-2-hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile (PF-998425), a novel, nonsteroidal androgen recepto... J Med Chem. 2008 Nov 13;51(21):7010-4.
9	Effect of flavonoids on androgen and glucocorticoid receptors based on in vitro reporter gene assay. Bioorg Med Chem Lett. 2009 Aug 15;19(16):4706-10.