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loreclezole   Click here for help

GtoPdb Ligand ID: 5466

Synonyms: R 72063
PDB Ligand
Compound class: Synthetic organic

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2D Structure
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2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

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Physico-chemical Properties
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Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/). All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 30.71
Molecular weight 272.96
XLogP 3.71
No. Lipinski's rules broken 0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
SMILES / InChI / InChIKey
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SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

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Canonical SMILES Clc1ccc(c(c1)Cl)C(=Cn1cncn1)Cl
Isomeric SMILES Clc1ccc(c(c1)Cl)/C(=C/n1cncn1)/Cl
InChI InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-
InChI Key XGLHZTBDUXXHOM-WMZJFQQLSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1H-1,2,4-triazole
International Nonproprietary Names Click here for help
INN number INN
6389 loreclezole
Synonyms Click here for help
R 72063
Database Links Click here for help
CAS Registry No. 117857-45-1
ChEMBL Ligand CHEMBL1397886
GtoPdb PubChem SID 178102116
PubChem CID 3034012
RCSB PDB Ligand A1IIV
Search Google for chemical match using the InChIKey XGLHZTBDUXXHOM-WMZJFQQLSA-N
Search Google for chemicals with the same backbone XGLHZTBDUXXHOM
Search PubMed clinical trials loreclezole
Search PubMed titles loreclezole
Search PubMed titles/abstracts loreclezole
UniChem Compound Search for chemical match using the InChIKey XGLHZTBDUXXHOM-WMZJFQQLSA-N
UniChem Connectivity Search for chemical match using the InChIKey XGLHZTBDUXXHOM-WMZJFQQLSA-N
Wikipedia Loreclezole

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MedChemExpress
Loreclezole (links to external site)
Cat. No. HY-105272