JTC-801   Click here for help

GtoPdb Ligand ID: 1692

Compound class: Synthetic organic
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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 7
Topological polar surface area 77.24
Molecular weight 411.19
XLogP 5.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C
Isomeric SMILES CCc1ccc(cc1)OCc1ccccc1C(=O)Nc1ccc2c(c1)c(N)cc(n2)C
InChI InChI=1S/C26H25N3O2/c1-3-18-8-11-21(12-9-18)31-16-19-6-4-5-7-22(19)26(30)29-20-10-13-25-23(15-20)24(27)14-17(2)28-25/h4-15H,3,16H2,1-2H3,(H2,27,28)(H,29,30)
InChI Key VTGBZWHPJFMTKS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(4-amino-2-methylquinolin-6-yl)-2-[(4-ethylphenoxy)methyl]benzamide
Database Links Click here for help
CAS Registry No. 244218-93-7 (source: Scifinder)
ChEMBL Ligand CHEMBL140979
GtoPdb PubChem SID 135650447
PubChem CID 5311340
Search Google for chemical match using the InChIKey VTGBZWHPJFMTKS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VTGBZWHPJFMTKS
Search UniChem for chemical match using the InChIKey VTGBZWHPJFMTKS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VTGBZWHPJFMTKS
Wikipedia JTC-801