J-113397   Click here for help

GtoPdb Ligand ID: 1691

Synonyms: J-113,397 | J113397
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 50.4
Molecular weight 399.29
XLogP 4.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1CN(CCC1n1c(=O)n(c2c1cccc2)CC)CC1CCCCCCC1
Isomeric SMILES OC[C@@H]1CN(CC[C@H]1n1c(=O)n(c2c1cccc2)CC)CC1CCCCCCC1
InChI InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m0/s1
InChI Key MBGVUMXBUGIIBQ-LEWJYISDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(3R,4R)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
Synonyms Click here for help
J-113,397 | J113397
Database Links Click here for help
BindingDB Ligand 50083230
CAS Registry No. 256640-45-6 (source: Scifinder)
ChEMBL Ligand CHEMBL357076
GtoPdb PubChem SID 135650442
PubChem CID 5311194
Search Google for chemical match using the InChIKey MBGVUMXBUGIIBQ-LEWJYISDSA-N
Search Google for chemicals with the same backbone MBGVUMXBUGIIBQ
Search UniChem for chemical match using the InChIKey MBGVUMXBUGIIBQ-LEWJYISDSA-N
Search UniChem for chemicals with the same backbone MBGVUMXBUGIIBQ
Wikipedia J-113,397