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quazepam   Click here for help

GtoPdb Ligand ID: 7288

Synonyms: Doral® | SCH-16134
Approved drug
quazepam is an approved drug (FDA (1985))
Compound class: Synthetic organic
Comment: Quazepam is a benzodiazepine drug with hypnotic and anticonvulsant properties [1].
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 3
Topological polar surface area 47.69
Molecular weight 386.03
XLogP 5.56
No. Lipinski's rules broken 1

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(=S)N2CC(F)(F)F)c1ccccc1F
Isomeric SMILES Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F
InChI InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
InChI Key IKMPWMZBZSAONZ-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. US FDA (1985)
IUPAC Name Click here for help
7-chloro-5-(2-fluorophenyl)-1-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-1,4-benzodiazepine-2-thione
International Nonproprietary Names Click here for help
INN number INN
4018 quazepam
Synonyms Click here for help
Doral® | SCH-16134
Database Links Click here for help
CAS Registry No. 36735-22-5
ChEMBL Ligand CHEMBL1200472
DrugBank Ligand DB01589
DrugCentral Ligand 2336
GtoPdb PubChem SID 178103862
PubChem CID 4999
Search Google for chemical match using the InChIKey IKMPWMZBZSAONZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone IKMPWMZBZSAONZ
Search PubMed clinical trials quazepam
Search PubMed titles quazepam
Search PubMed titles/abstracts quazepam
UniChem Compound Search for chemical match using the InChIKey IKMPWMZBZSAONZ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey IKMPWMZBZSAONZ-UHFFFAOYSA-N
Wikipedia Quazepam