ilorasertib   Click here for help

GtoPdb Ligand ID: 9914

Synonyms: A-968660 | ABT 348 | ABT-348 | ABT348
Compound class: Synthetic organic
Comment: Ilorasertib (ABT-348) is an ATP-competitive, multi-target kinase inhibitor with activity against the Aurora kinases, the VEGFR, PDGFR and Src family kinases [1].
ABT-348's potent inhibition of Aurora B induces polyploidy, a hallmark of the essential role of Aurora B in cytokinesis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 146.33
Molecular weight 488.14
XLogP 3.66
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCCn1ncc(c1)c1cnc(c2c1scc2c1ccc(cc1)NC(=O)Nc1cccc(c1)F)N
Isomeric SMILES OCCn1ncc(c1)c1cnc(c2c1scc2c1ccc(cc1)NC(=O)Nc1cccc(c1)F)N
InChI InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)
InChI Key WPHKIQPVPYJNAX-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
International Nonproprietary Names Click here for help
INN number INN
9670 ilorasertib
Synonyms Click here for help
A-968660 | ABT 348 | ABT-348 | ABT348
Database Links Click here for help
BindingDB Ligand 50381716
CAS Registry No. 1227939-82-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL1980297
GtoPdb PubChem SID 363894208
PubChem CID 46207586
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