FRAX486   Click here for help

GtoPdb Ligand ID: 8938

PDB Ligand
Compound class: Synthetic organic
Comment: FRAX486 is a brain penetrant and orally bioavailable inhibitor of group 1 p21 protein (Cdc42/Rac)-activated kinases (PAK1, PAK2 and PAK3; PAKA subfamily) [2]. Experimental evidence suggests inhibition of PAKs may offer neuroprotective [2-3] and anti-cancer potential.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 75.08
Molecular weight 512.13
XLogP 6.17
No. Lipinski's rules broken 1
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Canonical SMILES CCn1c2nc(ncc2cc(c1=O)c1ccc(cc1Cl)Cl)Nc1ccc(c(c1)F)N1CCNCC1
Isomeric SMILES CCn1c2nc(ncc2cc(c1=O)c1ccc(cc1Cl)Cl)Nc1ccc(c(c1)F)N1CCNCC1
InChI InChI=1S/C25H23Cl2FN6O/c1-2-34-23-15(11-19(24(34)35)18-5-3-16(26)12-20(18)27)14-30-25(32-23)31-17-4-6-22(21(28)13-17)33-9-7-29-8-10-33/h3-6,11-14,29H,2,7-10H2,1H3,(H,30,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
CAS Registry No. 1232030-35-1 (source: PubChem)
GtoPdb PubChem SID 310264719
PubChem CID 68060125
RCSB PDB Ligand 981
Search Google for chemical match using the InChIKey DHKFOIHIUYFSOF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DHKFOIHIUYFSOF
UniChem Compound Search for chemical match using the InChIKey DHKFOIHIUYFSOF-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DHKFOIHIUYFSOF-UHFFFAOYSA-N

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FRAX 486 (links to external site)
Cat. No. 5190