Details of the Drug

General Information of Drug (ID: DMDPH3W)

Drug Name

CP-394531

Synonyms

CP-394531; UNII-227D9ED2SI; CHEMBL77779; 227D9ED2SI; 305822-63-3; SCHEMBL3111189; BDBM50113783; 2,7-Phenanthrenediol, 2-(chloroethynyl)-1,2,3,4,4a,9,10,10a-octahydro-4a-(phenylmethyl)-, (2R,4aS,10aR)-; 2,7-Phenanthrenediol, 2-(2-chloroethynyl)-1,2,3,4,4a,9,10,10a-octahydro-4a-(phenylmethyl)-, (2R,4aS,10aR)-; 4a-Benzyl-2-chloroethynyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-2,7-diol(CP-394531)

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): 1

Molecular Weight (mw)

366.9

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C23H23ClO2
IUPAC Name: (2R,4aS,10aR)-4a-benzyl-2-(2-chloroethynyl)-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
Canonical SMILES: C1CC2=C(C=CC(=C2)O)[C@]3([C@H]1C[C@](CC3)(C#CCl)O)CC4=CC=CC=C4
InChI: InChI=1S/C23H23ClO2/c24-13-12-22(26)10-11-23(15-17-4-2-1-3-5-17)19(16-22)7-6-18-14-20(25)8-9-21(18)23/h1-5,8-9,14,19,25-26H,6-7,10-11,15-16H2/t19-,22+,23+/m1/s1
InChIKey: CNOAOQSZNOTZLQ-OIBXWCBGSA-N

Cross-matching ID

PubChem CID: 9820558
CAS Number: 305822-63-3
TTD ID: D0L5IC

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]
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[1]
Estrogen receptor beta (ESR2)	TTOM3J0	ESR2_HUMAN	Inhibitor	[1]
Glucocorticoid receptor messenger RNA (GCR mRNA)	TTOZRK6	GCR_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Discovery of potent, nonsteroidal, and highly selective glucocorticoid receptor antagonists. J Med Chem. 2002 Jun 6;45(12):2417-24.
2	Virtual screening for the identification of novel nonsteroidal glucocorticoid modulators. J Med Chem. 2010 Apr 22;53(8):3065-74.