PF-3758309   Click here for help

GtoPdb Ligand ID: 8937

Synonyms: compound 1 [PMID: 24432870] | example 114 [US8530652] [4] | PF-03758309 | PF3758309
PDB Ligand
Compound class: Synthetic organic
Comment: PF-3758309 is an inhibitor of the p21 protein (Cdc42/Rac)-activated kinase (PAK) kinases [2-3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 130.31
Molecular weight 490.23
XLogP 3.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(CC(c1ccccc1)NC(=O)N1Cc2c(C1(C)C)[nH]nc2Nc1nc(C)nc2c1scc2)C
Isomeric SMILES CN(C[C@H](c1ccccc1)NC(=O)N1Cc2c(C1(C)C)[nH]nc2Nc1nc(C)nc2c1scc2)C
InChI 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
InChI Key AYCPARAPKDAOEN-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide
Synonyms Click here for help
compound 1 [PMID: 24432870] | example 114 [US8530652] [4] | PF-03758309 | PF3758309
Database Links Click here for help
ChEMBL Ligand CHEMBL3128043
GtoPdb PubChem SID 310264718
PubChem CID 25227462
RCSB PDB Ligand 7KC
Search Google for chemical match using the InChIKey AYCPARAPKDAOEN-LJQANCHMSA-N
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SynPHARM 83160 (in complex with p21 (RAC1) activated kinase 1)
83169 (in complex with p21 (RAC1) activated kinase 6)
UniChem Compound Search for chemical match using the InChIKey AYCPARAPKDAOEN-LJQANCHMSA-N
UniChem Connectivity Search for chemical match using the InChIKey AYCPARAPKDAOEN-LJQANCHMSA-N