Synonyms
Status
Molecule Category Free-form
UNII J6U9WP10T7
EPA CompTox DTXSID60239430

Structure

InChI Key BLQYVHBZHAISJM-CMDGGOBGSA-N
Smiles Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1
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+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25N7
Molecular Weight 375.48
AlogP 3.17
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 72.97
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Target Conservation

Protein: Serine/threonine-protein kinase Aurora-A

Description: Aurora kinase A

Organism : Homo sapiens

O14965 ENSG00000087586
Protein: Macrophage colony stimulating factor receptor

Description: Macrophage colony-stimulating factor 1 receptor

Organism : Homo sapiens

P07333 ENSG00000182578
Protein: Stem cell growth factor receptor

Description: Mast/stem cell growth factor receptor Kit

Organism : Homo sapiens

P10721 ENSG00000157404
Protein: Fibroblast growth factor receptor 3

Description: Fibroblast growth factor receptor 3

Organism : Homo sapiens

P22607 ENSG00000068078
Protein: Vascular endothelial growth factor receptor 2

Description: Vascular endothelial growth factor receptor 2

Organism : Homo sapiens

P35968 ENSG00000128052
Protein: Tyrosine-protein kinase receptor FLT3

Description: Receptor-type tyrosine-protein kinase FLT3

Organism : Homo sapiens

P36888 ENSG00000122025
Protein: Serine/threonine-protein kinase Aurora-B

Description: Aurora kinase B

Organism : Homo sapiens

Q96GD4 ENSG00000178999

Cross References

Resources Reference
ChEMBL CHEMBL482968
FDA SRS J6U9WP10T7
Guide to Pharmacology 7885
PDB J3A
PubChem 24776050
SureChEMBL SCHEMBL596481
ZINC ZINC000034885047