VEGF receptor 2 kinase inhibitor I   Click here for help

GtoPdb Ligand ID: 6053

Compound class: Synthetic organic
Comment: This is compound 48 in [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 71.19
Molecular weight 310.13
XLogP 3.03
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cccc2
Isomeric SMILES CCOC(=O)c1c(C)[nH]c(c1C)/C=C/1\C(=O)Nc2c1cccc2
InChI InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-
InChI Key PMUJUSJUVIXDQC-LCYFTJDESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-3-carboxylate
Database Links Click here for help
CAS Registry No. 15966-93-5
ChEMBL Ligand CHEMBL86943
GtoPdb PubChem SID 178102674
PubChem CID 6419834
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