SM-32504   Click here for help

GtoPdb Ligand ID: 6723

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 85.25
Molecular weight 526.29
XLogP 8.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCn1c(=O)c(NC(=O)Nc2c(cccc2C(C)C)C(C)C)c(c2c1nccc2)c1cccc(c1)OC
Isomeric SMILES CCCCn1c(=O)c(NC(=O)Nc2c(cccc2C(C)C)C(C)C)c(c2c1nccc2)c1cccc(c1)OC
InChI InChI=1S/C32H38N4O3/c1-7-8-18-36-30-26(16-11-17-33-30)27(22-12-9-13-23(19-22)39-6)29(31(36)37)35-32(38)34-28-24(20(2)3)14-10-15-25(28)21(4)5/h9-17,19-21H,7-8,18H2,1-6H3,(H2,34,35,38)
InChI Key ORFMGXFFDRWECM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[2,6-bis(propan-2-yl)phenyl]-3-[1-butyl-4-(3-methoxyphenyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl]urea
Database Links Click here for help
ChEMBL Ligand CHEMBL382183
GtoPdb PubChem SID 178103334
PubChem CID 9893095
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