aurora kinase inhibitor III   Click here for help

GtoPdb Ligand ID: 5931

Synonyms: 2np8
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 78.94
Molecular weight 413.15
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(C1CC1)Nc1cccc(c1)Nc1nccc(n1)Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChI Key RDTDWGQDFJPTPD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-{3-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]phenyl}cyclopropanecarboxamide
Synonyms Click here for help
2np8
Database Links Click here for help
CAS Registry No. 879127-16-9
ChEMBL Ligand CHEMBL383899
DrugBank Ligand DB07545
GtoPdb PubChem SID 178102554
PubChem CID 9549303
RCSB PDB Ligand CC3
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SynPHARM 80348 (in complex with aurora kinase A)