Details of the Drug

General Information of Drug (ID: DMEYMTX)

Drug Name

CP-461

Synonyms

CP-461; OSI 461; UNII-68OJX9I7DT; CP 461; 68OJX9I7DT; 1H-Indene-3-acetamide, 5-fluoro-2-methyl-N-(phenylmethyl)-1-(4-pyridinylmethylene)-, monohydrochloride, (1Z)-; 227619-96-7; N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide hydrochloride; AC1O6379; 279238-68-5

Indication

Disease Entry	ICD 11	Status	REF
Inflammatory bowel disease	DD72	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

420.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C25H22ClFN2O
IUPAC Name: N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-(pyridin-4-ylmethylidene)inden-1-yl]acetamide;hydrochloride
Canonical SMILES: CC\\1=C(C2=C(/C1=C\\C3=CC=NC=C3)C=CC(=C2)F)CC(=O)NCC4=CC=CC=C4.Cl
InChI: InChI=1S/C25H21FN2O.ClH/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19;/h2-14H,15-16H2,1H3,(H,28,29);1H/b22-13-;
InChIKey: KGXPDNOBLLACKL-BWLGBDCWSA-N

Cross-matching ID

PubChem CID: 6445781
CAS Number: 227619-96-7
UNII: 68OJX9I7DT
DrugBank ID: DB05415
TTD ID: D0M7OU

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 2A (PDE2A)	TTJGW1Z	PDE2A_HUMAN	Inhibitor	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Catenin beta-1 (CTNNB1)	OTZ932A3	CTNB1_HUMAN	Gene/Protein Processing	[3]
cGMP-dependent protein kinase 1 (PRKG1)	OTPAS4LF	KGP1_HUMAN	Gene/Protein Processing	[4]
Cyclin-dependent kinase inhibitor 1 (CDKN1A)	OTQWHCZE	CDN1A_HUMAN	Gene/Protein Processing	[5]
Mitogen-activated protein kinase 8 (MAPK8)	OTEREYS5	MK08_HUMAN	Gene/Protein Processing	[6]
Vasodilator-stimulated phosphoprotein	OTFC3010	VASP_HUMAN	Post-Translational Modifications	[5]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT00060710) CP-461 in the Treatment of Patients With Advanced Melanoma. U.S. National Institutes of Health.
2	Sulindac and its derivatives: a novel class of anticancer agents. Curr Opin Investig Drugs. 2001 May;2(5):677-83.
3	Pro-apoptotic actions of exisulind and CP461 in SW480 colon tumor cells involve beta-catenin and cyclin D1 down-regulation. Biochem Pharmacol. 2002 Nov 1;64(9):1325-36. doi: 10.1016/s0006-2952(02)01345-x.
4	Cyclic GMP-dependent protein kinase activation and induction by exisulind and CP461 in colon tumor cells. J Pharmacol Exp Ther. 2001 Nov;299(2):583-92.
5	Synergistic effects of acyclic retinoid and OSI-461 on growth inhibition and gene expression in human hepatoma cells. Clin Cancer Res. 2004 Oct 1;10(19):6710-21. doi: 10.1158/1078-0432.CCR-04-0659.
6	Cyclic GMP mediates apoptosis induced by sulindac derivatives via activation of c-Jun NH2-terminal kinase 1. Clin Cancer Res. 2000 Oct;6(10):4136-41.