compound 8 [PMID: 24044867]   Click here for help

GtoPdb Ligand ID: 8195

Compound class: Synthetic organic
Comment: Compound 8 is one of the analogues assessed in a medicinal chemistry study to identify orally bioavailable, brain penetrant inhibitors of mixed lineage kinase 3 (MLK3) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 72.16
Molecular weight 399.16
XLogP 5.08
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(cc(c1OC)OC)c1cnc2c(c1)c(c[nH]2)c1ccc2c(c1)cc[nH]2
Isomeric SMILES COc1cc(cc(c1OC)OC)c1cnc2c(c1)c(c[nH]2)c1ccc2c(c1)cc[nH]2
InChI InChI=1S/C24H21N3O3/c1-28-21-10-16(11-22(29-2)23(21)30-3)17-9-18-19(13-27-24(18)26-12-17)14-4-5-20-15(8-14)6-7-25-20/h4-13,25H,1-3H3,(H,26,27)
InChI Key UQHKXSZPEUNUDH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole
Database Links Click here for help
BindingDB Ligand 50441572
ChEMBL Ligand CHEMBL2436980
GtoPdb PubChem SID 249565875
PubChem CID 46236221
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