PF-3758309
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
Molecular Identity
PF-3758309
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
PubChem CID: 25227462
PF-3758309 is a member of the class of thienopyrimidines that is thieno[3,2-d]pyrimidine substituted by methyl and (5-{[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl}-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)amino groups at positions 2 and 4, respectively. It is a potent inhibitor of PAK4 and inhibits the growth of multiple human tumor xenografts. It has a role as an antineoplastic agent, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an apoptosis inducer. It is a thienopyrimidine, a member of benzenes, a pyrrolopyrazole, a member of ureas, a secondary amino compound and a tertiary amino compound.
2D Structure
Properties
C25H30N8OS
Molecular Formula
490.60
Molecular Weight
g/mol
490.2263
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
130
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
7
H-Bond Acceptors
747
Complexity
SMILES
Canonical SMILES
SMILES: CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)NC(CN(C)C)C5=CC=CC=C5)SC=C2Isomeric SMILES
SMILES: CC1=NC2=C(C(=N1)NC3=NNC4=C3CN(C4(C)C)C(=O)N[C@H](CN(C)C)C5=CC=CC=C5)SC=C2Synonyms(20)
PF-3758309898044-15-0PF-03758309PK459EA5I2example 114 [US8530652]N-((1S)-2-(Dimethylamino)-1-phenylethyl)-6,6-dimethyl-3-((2-methylthieno(3,2-d)pyrimidin-4-yl)amino)-4,6-dihydropyrrolo(3,4-C)pyrazole-5(1H)-carboxamideN-[(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-carboxamidePF3758309PF 3758309compound 1 [PMID: 24432870]example 114 (US8530652)compound 1 (PMID: 24432870)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-carboxamideN-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamiden-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1h)-carboxamide
Data from PubChem (NCBI)
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