Details of the Drug

General Information of Drug (ID: DM1U6P7)

Drug Name

CP-409069

Synonyms

CHEMBL78625; CP-409069; SCHEMBL3114566; BDBM50113780; (2R,4aS,10aR)-4a-benzyl-2-(prop-1-ynyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,7-diol

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)

346.5

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C24H26O2
IUPAC Name: (2R,4aS,10aR)-4a-benzyl-2-prop-1-ynyl-1,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
Canonical SMILES: CC#C[C@]1(CC[C@@]2([C@@H](C1)CCC3=C2C=CC(=C3)O)CC4=CC=CC=C4)O
InChI: InChI=1S/C24H26O2/c1-2-12-23(26)13-14-24(16-18-6-4-3-5-7-18)20(17-23)9-8-19-15-21(25)10-11-22(19)24/h3-7,10-11,15,20,25-26H,8-9,13-14,16-17H2,1H3/t20-,23-,24+/m1/s1
InChIKey: WDSPVCXWXOIFRA-HUVFLSCGSA-N

Cross-matching ID

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)

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.