KBP-7018   Click here for help

GtoPdb Ligand ID: 9691

Synonyms: compound 3 [Huang et al., 2017]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: KBP-7018 is a multikinase inhibitor that simultaneously targets angiogenesis and fibrosis pathways [1]. It is considered a lead compound for potential therapeutic intervention in idiopathic pulmonary fibrosis. The principal molecular targets of KBP-7018 are the c-KIT, RET and PDGFR tyrosine kinases.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 100.21
Molecular weight 538.22
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COC(=O)c1ccc2c(c1)NC(=O)C2=C(c1ccccc1)Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1
Isomeric SMILES COC(=O)c1ccc2c(c1)NC(=O)/C/2=C(/c1ccccc1)\Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1
InChI InChI=1S/C31H30N4O5/c1-39-31(38)22-7-9-24-25(18-22)33-30(37)28(24)29(20-5-3-2-4-6-20)32-23-8-10-26-21(17-23)11-12-35(26)27(36)19-34-13-15-40-16-14-34/h2-10,17-18,32H,11-16,19H2,1H3,(H,33,37)/b29-28-
InChI Key JVDJHTYIWQIOCA-ZIADKAODSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
methyl (3Z)-3-[[[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]amino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate
Synonyms Click here for help
compound 3 [Huang et al., 2017]
Database Links Click here for help
GtoPdb PubChem SID 348353650
PubChem CID 76284496
Search Google for chemical match using the InChIKey JVDJHTYIWQIOCA-ZIADKAODSA-N
Search Google for chemicals with the same backbone JVDJHTYIWQIOCA
Search UniChem for chemical match using the InChIKey JVDJHTYIWQIOCA-ZIADKAODSA-N
Search UniChem for chemicals with the same backbone JVDJHTYIWQIOCA