crenolanib   Click here for help

GtoPdb Ligand ID: 7882

Synonyms: ARO-002 | CP 868596 | CP-868,596 | CP-868596
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Crenolanib (CP-868,596) is a potent and orally bioavailable benzamidazole Type I inhibitor of wild-type and mutant isoforms of the class III receptor tyrosine kinases FLT3 (FMS-like tyrosine kinase 3), PDGFRα (platelet-derived growth factor receptor), and PDGFRβ [1-3]. It preferentially binds to phosphorylated active kinases in the 'DFG in' conformation.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 77.91
Molecular weight 443.23
XLogP 4.26
No. Lipinski's rules broken 0
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Canonical SMILES NC1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1
Isomeric SMILES NC1CCN(CC1)c1cccc2c1nc(cc2)n1cnc2c1ccc(c2)OCC1(C)COC1
InChI InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9459 crenolanib
Synonyms Click here for help
ARO-002 | CP 868596 | CP-868,596 | CP-868596
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9674072
Reactome Reaction Reactome logo R-HSA-9702583, R-HSA-9702508, R-HSA-9695828, R-HSA-9674427, R-HSA-9674093
Other databases
CAS Registry No. 670220-88-9
ChEMBL Ligand CHEMBL2105728
GtoPdb PubChem SID 223366211
PubChem CID 10366136
RCSB PDB Ligand 6T2
Search Google for chemical match using the InChIKey DYNHJHQFHQTFTP-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey DYNHJHQFHQTFTP-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DYNHJHQFHQTFTP-UHFFFAOYSA-N
Wikipedia Crenolanib