tesevatinib   

GtoPdb Ligand ID: 7944

Synonyms: EXEL-7647 | KD-019 | XL-647 | XL647
Compound class: Synthetic organic
Comment: Tesevatinib (XL-647) is an orally bioavailable small-molecule receptor tyrosine kinase (RTK) inhibitor with broad spectrum activity againt EGFRs and VEGFRs [2], and which has pre-clinical antineoplastic potential [1]. The two CAS numbers associated with this compound (781613-23-8 and 651031-01-5) indicate a third chiral centre, however the structure shown here does not specify stereochemistry at this point.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 59.51
Molecular weight 490.13
XLogP 4.84
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc2c(cc1OCC1CC3C(C1)CN(C3)C)ncnc2Nc1ccc(c(c1F)Cl)Cl
Isomeric SMILES COc1cc2c(cc1OCC1C[C@@H]3[C@H](C1)CN(C3)C)ncnc2Nc1ccc(c(c1F)Cl)Cl
InChI InChI=1S/C24H25Cl2FN4O2/c1-31-9-14-5-13(6-15(14)10-31)11-33-21-8-19-16(7-20(21)32-2)24(29-12-28-19)30-18-4-3-17(25)22(26)23(18)27/h3-4,7-8,12-15H,5-6,9-11H2,1-2H3,(H,28,29,30)/t13?,14-,15+
InChI Key HVXKQKFEHMGHSL-GOOCMWNKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
7-[[(3aR,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
International Nonproprietary Names
INN number INN
10079 tesevatinib
Synonyms
EXEL-7647 | KD-019 | XL-647 | XL647
Database Links
CAS Registry No. 781613-23-8
GtoPdb PubChem SID 249565627
PubChem CID 10458325
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