ENMD-2076   Click here for help

GtoPdb Ligand ID: 7885

Synonyms: ENMD 2076 | ENMD2076
PDB Ligand
Compound class: Synthetic organic
Comment: ENMD-2076 is an orally-active, Aurora A/angiogenic kinase inhibitor. It inhibits a distinct profile of angiogenic tyrosine kinases in addition to the Aurora A kinase. These angiogenic targets include VEGFR, Flt3 and FGFR3 kinases, which have been shown to play important roles in the pathology of several cancers.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 72.97
Molecular weight 375.22
XLogP 4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCN(CC1)c1nc(C=Cc2ccccc2)nc(c1)Nc1n[nH]c(c1)C
Isomeric SMILES CN1CCN(CC1)c1nc(/C=C/c2ccccc2)nc(c1)Nc1n[nH]c(c1)C
InChI InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
InChI Key BLQYVHBZHAISJM-CMDGGOBGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
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ENMD 2076 | ENMD2076
Database Links Click here for help
CAS Registry No. 934353-76-1
ChEMBL Ligand CHEMBL482968
GtoPdb PubChem SID 249565576
PubChem CID 16041424
RCSB PDB Ligand J3A
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