L-163,101   Click here for help

GtoPdb Ligand ID: 6895

Synonyms: L-163101
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 102.33
Molecular weight 580.25
XLogP 8.21
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCc1nc2c(n1Cc1ccc(cc1)c1cc(ccc1S(=O)(=O)NC(=O)c1ccccc1)CC(C)C)nc(cc2C)C
Isomeric SMILES CCc1nc2c(n1Cc1ccc(cc1)c1cc(ccc1S(=O)(=O)NC(=O)c1ccccc1)CC(C)C)nc(cc2C)C
InChI InChI=1S/C34H36N4O3S/c1-6-31-36-32-23(4)19-24(5)35-33(32)38(31)21-25-12-15-27(16-13-25)29-20-26(18-22(2)3)14-17-30(29)42(40,41)37-34(39)28-10-8-7-9-11-28/h7-17,19-20,22H,6,18,21H2,1-5H3,(H,37,39)
InChI Key BRUYKNQQCIYYNP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-4-(2-methylpropyl)phenyl]sulfonylbenzamide
Synonyms Click here for help
L-163101
Database Links Click here for help
CAS Registry No. 162112-43-8 (source: Scifinder)
GtoPdb PubChem SID 178103477
PubChem CID 73755245
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