General Information of the Compound
Compound ID
CP0000099
Compound Name
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
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Synonyms
Diazepam (intranasal, epilepsy)
439-14-5
Amiprol
Ansiolin
Ansiolisina
Apaurin
Apozepam
Assival
Atensine
Atilen
Bensedin
Bialzepam
Calmocitene
Calmpose
Ceregulart
Condition
Diacepan
Diapam
Diazemuls
Diazepam
Diazepan
Diazetard
Dipezona
Domalium
Faustan
Kiatrium
Levium
Liberetas
Methyldiazepinone
Neurolytril
PMID27607364-Compound-4
Paranten
Quetinil
Quiatril
Quievita
Relaminal
Relanium
Renborin
Ruhsitus
Sedipam
Seduksen
Seduxen
Serenack
Serenamin
Serenzin
Sibazon
Sonacon
Stesolid
Stesolin
Tensopam
Tranimul
Tranqdyn
Tranquirit
Umbrium
Unisedil
Valitran
Valium
diazepam
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Structure
Formula
C16H13ClN2O
Molecular Weight
284.746
Canonical SMILES
CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
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InChI
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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InChIKey
AAOVKJBEBIDNHE-UHFFFAOYSA-N
CAS
439-14-5
11100-37-1
53320-84-6
Physicochemical Property
logP
3.1538
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
32.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 3016
SID: 14799843
ChEMBL ID
CHEMBL12
DrugBank ID
DB00829
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05269, Gamma-aminobutyric acid receptor subunit alpha-2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Diazepam )
Drug Name Diazepam
Company Archimedes Pharma Ltd
Indication
Epilepsy
Approved
Target(s)
Translocator protein (TSPO)
 Target Info 
Agonist
Drug 2 ( PMID27607364-Compound-4 )
Drug Name PMID27607364-Compound-4
Company COCENSYS, INC
Target(s)
Translocator protein (TSPO)
 Target Info 
Ligand