PHA-665752   

GtoPdb Ligand ID: 5700

Synonyms: PHA 665752 | TCMDC-125885
Compound class: Synthetic organic
Comment: PHA-665752 is a potent, selective and ATP-competitive c-MET (HGFR) inhibitor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 110.96
Molecular weight 640.17
XLogP 4.83
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C1Nc2c(C1=Cc1[nH]c(c(c1C)C(=O)N1CCCC1CN1CCCC1)C)cc(cc2)S(=O)(=O)Cc1c(Cl)cccc1Cl
Isomeric SMILES O=C1Nc2c(/C/1=C/c1[nH]c(c(c1C)C(=O)N1CCC[C@@H]1CN1CCCC1)C)cc(cc2)S(=O)(=O)Cc1c(Cl)cccc1Cl
InChI InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1
InChI Key OYONTEXKYJZFHA-SSHUPFPWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3Z)-5-{[(2,6-dichlorophenyl)methane]sulfonyl}-3-[(3,5-dimethyl-4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one
Synonyms
PHA 665752 | TCMDC-125885
Database Links
CAS Registry No. 477575-56-7
ChEMBL Ligand CHEMBL450786
GtoPdb PubChem SID 178102327
PubChem CID 10461815
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PHA 665752
Cat. No. 2693