otenzepad   Click here for help

GtoPdb Ligand ID: 309

Synonyms: AF-DX 116 | AFDX116
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 1
Rotatable bonds 7
Topological polar surface area 74.23
Molecular weight 421.25
XLogP 3.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CC1CCCCN1CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CC
Isomeric SMILES CCN(CC1CCCCN1CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CC
InChI InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
InChI Key UBRKDAVQCKZSPO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
International Nonproprietary Names Click here for help
INN number INN
6488 otenzepad
Synonyms Click here for help
AF-DX 116 | AFDX116
Database Links Click here for help
BindingDB Ligand 50018056
CAS Registry No. 102394-31-0 (source: Scifinder)
ChEMBL Ligand CHEMBL17045
GtoPdb PubChem SID 135649900
PubChem CID 107867
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Tocris
AF-DX 116
Cat. No. 1105