AQ-RA 741   Click here for help

GtoPdb Ligand ID: 8584

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 10
Topological polar surface area 74.23
Molecular weight 463.29
XLogP 4.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCN(CCCCC1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CC
Isomeric SMILES CCN(CCCCC1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CC
InChI InChI=1S/C27H37N5O2/c1-3-30(4-2)17-8-7-10-21-14-18-31(19-15-21)20-25(33)32-24-13-6-5-11-22(24)27(34)29-23-12-9-16-28-26(23)32/h5-6,9,11-13,16,21H,3-4,7-8,10,14-15,17-20H2,1-2H3,(H,29,34)
InChI Key BCUGCHZRMKTPMU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
11-[2-[4-(4-diethylaminobutyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
Database Links Click here for help
CAS Registry No. 123548-16-3 (source: Scifinder)
ChEMBL Ligand CHEMBL43383
GtoPdb PubChem SID 252166785
PubChem CID 129989
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Tocris
AQ-RA 741
Cat. No. 2292