ENMD-2076   

GtoPdb Ligand ID: 7885

Synonyms: ENMD 2076 | ENMD2076
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.
2D Structure
Click here for structure editor
Physico-chemical Properties
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
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
Compound class Synthetic organic
IUPAC Name
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
Synonyms
ENMD 2076 | ENMD2076
Database Links
CAS Registry No. 934353-76-1
ChEMBL Ligand CHEMBL482968
GtoPdb PubChem SID 249565576
PubChem CID 16041424
RCSB PDB Ligand J3A
Search Google for chemical match using the InChIKey BLQYVHBZHAISJM-CMDGGOBGSA-N
Search Google for chemicals with the same backbone BLQYVHBZHAISJM
Search UniChem for chemical match using the InChIKey BLQYVHBZHAISJM-CMDGGOBGSA-N
Search UniChem for chemicals with the same backbone BLQYVHBZHAISJM