7KC

PF-3758309

Created:	2016-11-04
Last modified:	2019-01-16

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4 entries where 7KC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	69
Aromatic Bond Count	21

2D diagram of 7KC

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Chemical Component Summary
Name	PF-3758309
Systematic Name (OpenEye OEToolkits)	~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
Formula	C₂₅ H₃₀ N₈ O S
Molecular Weight	490.624
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(C)C[CH](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C
Canonical SMILES	CACTVS	3.385	CN(C)C[C@@H](NC(=O)N1Cc2c(Nc3nc(C)nc4ccsc34)n[nH]c2C1(C)C)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1nc2ccsc2c(n1)Nc3c4c([nH]n3)C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C
InChI	InChI	1.03	InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1
InChIKey	InChI	1.03	AYCPARAPKDAOEN-LJQANCHMSA-N

Drug Info: DrugBank

DrugBank ID	DB11775
Name	PF-03758309
Groups	investigational
Description	PF-03758309 has been used in trials studying the treatment of Advanced Solid Tumors.
Synonyms	Pf 03758309 Hydrochloride PF-03758309
Categories	p21-Activated Kinases, antagonists & inhibitors
CAS number	898044-15-0

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3128043
PubChem	25227462
ChEMBL	CHEMBL3128043
ChEBI	CHEBI:93751

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.