PF-477736   Click here for help

GtoPdb Ligand ID: 8043

Synonyms: PF 477736 | PF-00477736
Compound class: Synthetic organic
Comment: PF-477736 [1] is an inhibitor that can be used as a tool compound to study the activity of the CAMK family protein kinase CHK1. Secondary, off-targets include VEGFR2, FMS and YES protein kinases.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 134.48
Molecular weight 419.21
XLogP 3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cn1ncc(c1)c1nc2c3c1c[nH][nH]c(=O)c3cc(c2)NC(=O)C(C1CCCCC1)N
Isomeric SMILES Cn1ncc(c1)c1nc2c3c1c[nH][nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)N
InChI InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,24H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
InChI Key YFNWWNRZJGMDBR-LJQANCHMSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
PF 477736 | PF-00477736
Database Links Click here for help
CAS Registry No. 952021-60-2
GtoPdb PubChem SID 249565723
PubChem CID 16750408
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PF 477736
Cat. No. 4277