FRAX597   Click here for help

GtoPdb Ligand ID: 8939

PDB Ligand
Compound class: Synthetic organic
Comment: FRAX597 is an inhibitor of group 1 p21 protein (Cdc42/Rac)-activated kinases (PAK1, PAK2 and PAK3) [1], exhibiting experimental anti-cancer action.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 107.42
Molecular weight 557.18
XLogP 5.77
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCn1c2nc(ncc2cc(c1=O)c1ccc(cc1Cl)c1cncs1)Nc1ccc(cc1)N1CCN(CC1)C
Isomeric SMILES CCn1c2nc(ncc2cc(c1=O)c1ccc(cc1Cl)c1cncs1)Nc1ccc(cc1)N1CCN(CC1)C
InChI InChI=1S/C29H28ClN7OS/c1-3-37-27-20(14-24(28(37)38)23-9-4-19(15-25(23)30)26-17-31-18-39-26)16-32-29(34-27)33-21-5-7-22(8-6-21)36-12-10-35(2)11-13-36/h4-9,14-18H,3,10-13H2,1-2H3,(H,32,33,34)
InChI Key DHUJCQOUWQMVCG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
Database Links Click here for help
CAS Registry No. 1286739-19-2 (source: PubChem)
GtoPdb PubChem SID 310264720
PubChem CID 70934541
RCSB PDB Ligand XR1
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SynPHARM 83171 (in complex with p21 (RAC1) activated kinase 1)

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Tocris
FRAX 597
Cat. No. 6029