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]
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
ChEBI ID
CHEMBL77779
CAS Number
305822-63-3
TTD ID
D0L5IC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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]
Molecular Interaction Atlas (MIA) 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.