capsazepine   Click here for help

GtoPdb Ligand ID: 2461

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 87.82
Molecular weight 376.1
XLogP 4.56
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(cc1)CCNC(=S)N1CCCc2c(C1)cc(O)c(c2)O
Isomeric SMILES Clc1ccc(cc1)CCNC(=S)N1CCCc2c(C1)cc(O)c(c2)O
InChI InChI=1S/C19H21ClN2O2S/c20-16-5-3-13(4-6-16)7-8-21-19(25)22-9-1-2-14-10-17(23)18(24)11-15(14)12-22/h3-6,10-11,23-24H,1-2,7-9,12H2,(H,21,25)
InChI Key DRCMAZOSEIMCHM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
Database Links Click here for help
BindingDB Ligand 20284
CAS Registry No. 138977-28-3 (source: Scifinder)
ChEMBL Ligand CHEMBL391997
GtoPdb PubChem SID 135650053
PubChem CID 2733484
RCSB PDB Ligand 6ET
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Wikipedia Capsazepine

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Tocris
Capsazepine
Cat. No. 0464