NS8593   Click here for help

GtoPdb Ligand ID: 2318

Synonyms: NS 8593 | NS-8593
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 2
Rotatable bonds 2
Topological polar surface area 40.71
Molecular weight 263.14
XLogP 4.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES c1ccc2c(c1)C(CCC2)Nc1nc2c([nH]1)cccc2
Isomeric SMILES c1ccc2c(c1)[C@@H](CCC2)Nc1nc2c([nH]1)cccc2
InChI InChI=1S/C17H17N3/c1-2-8-13-12(6-1)7-5-11-14(13)18-17-19-15-9-3-4-10-16(15)20-17/h1-4,6,8-10,14H,5,7,11H2,(H2,18,19,20)/t14-/m1/s1
InChI Key XZIZUQSOFMLIIR-CQSZACIVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1H-1,3-benzodiazol-2-amine
Synonyms Click here for help
NS 8593 | NS-8593
Database Links Click here for help
BindingDB Ligand 50263331
CAS Registry No. 875755-39-8 (source: Scifinder)
ChEMBL Ligand CHEMBL510780
GtoPdb PubChem SID 135650747
PubChem CID 11587013
RCSB PDB Ligand 6RA
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UniChem Compound Search for chemical match using the InChIKey XZIZUQSOFMLIIR-CQSZACIVSA-N
UniChem Connectivity Search for chemical match using the InChIKey XZIZUQSOFMLIIR-CQSZACIVSA-N