clorazepate   

GtoPdb Ligand ID: 7548

Synonyms: 4306 CB | Tranxene®
clorazepate is an approved drug (FDA (1972))
Compound class: Synthetic organic
Comment: The marketed formulation is a racemic mixture of stereo-isomers; R-clorazepate and S-clorazepate. We show the non-isomeric molecule to represent this mixture.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 78.76
Molecular weight 314.05
XLogP 3.39
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl
Isomeric SMILES OC(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl
InChI InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
InChI Key XDDJGVMJFWAHJX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1972))
IUPAC Name
7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
International Nonproprietary Names
INN number INN
2224 dipotassium clorazepate
Synonyms
4306 CB | Tranxene®
Database Links
CAS Registry No. 23887-31-2
ChEBI CHEBI:3761
ChEMBL Ligand CHEMBL1213252
DrugBank Ligand DB00628
DrugCentral Ligand 711
GtoPdb PubChem SID 223365884
PubChem CID 2809
Search Google for chemical match using the InChIKey XDDJGVMJFWAHJX-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XDDJGVMJFWAHJX
Search PubMed clinical trials dipotassium clorazepate
Search PubMed titles dipotassium clorazepate
Search PubMed titles/abstracts dipotassium clorazepate
Search UniChem for chemical match using the InChIKey XDDJGVMJFWAHJX-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XDDJGVMJFWAHJX
Wikipedia Clorazepate