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halazepam   Click here for help

GtoPdb Ligand ID: 7195

Synonyms: Alapryl® | SCH-12041
Approved drug
halazepam is an approved drug
Compound class: Synthetic organic
Comment: Halazepam is benzodiazepine drug.
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 3
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 32.67
Molecular weight 352.06
XLogP 4.34
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 Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1
Isomeric SMILES Clc1ccc2c(c1)C(=NCC(=O)N2CC(F)(F)F)c1ccccc1
InChI InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
InChI Key WYCLKVQLVUQKNZ-UHFFFAOYSA-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
Ligand families/groups Benzodiazepine class drugs
Approved drug? Yes.
IUPAC Name Click here for help
7-chloro-5-phenyl-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
International Nonproprietary Names Click here for help
INN number INN
3339 halazepam
Synonyms Click here for help
Alapryl® | SCH-12041
Database Links Click here for help
CAS Registry No. 23092-17-3
ChEMBL Ligand CHEMBL970
DrugBank Ligand DB00801
DrugCentral Ligand 1348
GtoPdb PubChem SID 178103770
PubChem CID 31640
Search Google for chemical match using the InChIKey WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone WYCLKVQLVUQKNZ
Search PubMed clinical trials halazepam
Search PubMed titles halazepam
Search PubMed titles/abstracts halazepam
UniChem Compound Search for chemical match using the InChIKey WYCLKVQLVUQKNZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Wikipedia Halazepam