Molecular Details

DICL_CP_0327737 - 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

Basic Molecular Information

Basic Information

DICL ID

DICL_CP_0327737

PubChem CID

2712

Molecular Formula

C₁₆H₁₄ClN₃O

Molecular Weight

299.761 g/mol

Synonyms/Alias

[chlordiazepoxide; 58-25-3; Methaminodiazepoxide; Librium; Librelease; Libritabs; Clopoxide; Radepur; Lygen; 7-Chloro-N-methyl-5-phenyl-3H-1;4-benzodiazepin-2-amine 4-oxide; 3H-1;4-Benzodiazepin-2-ami...[chlordiazepoxide; 58-25-3; Methaminodiazepoxide; Librium; Librelease; Libritabs; Clopoxide; Radepur; Lygen; 7-Chloro-N-methyl-5-phenyl-3H-1;4-benzodiazepin-2-amine 4-oxide; 3H-1;4-Benzodiazepin-2-amine; 7-chloro-N-methyl-5-phenyl-; 4-oxide; 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1;4-benzodiazepin-2-imine; Chlordiazepoxide civ; Chlozepid; Elenium; Chlorodiazepoxide; Chlordiazepoxid; Chloridiazepide; Helogaphen; Kalmocaps; Viopsicol; Control; Decacil; Ifibrium; Librinin; Menrium; Mesural; Mildmen; Napoton; Psicosan; Risolid; Silibrin; Tropium; 6RZ6XEZ3CR; Zetran; CHEMBL451; 7-Chloro-2-(methylamino)-5-phenyl-3H-1;4-benzodiazepine 4-oxide; Disarim; Sonimen; Zeisin; Clordiazepossido; Eden-psich; Chlordiazepoxidum; Chlordiazepoxydum; 3H-1;4-Benzodiazepine; 7-chloro-2-(methylamino)-5-phenyl-; 4-oxide; Clordiazepoxido; Chloradiazepoxide; Balance (pharmaceutical); Clordiazepossido [Italian]; DTXCID2026022; DTXSID4046022; Chlordiazepoxidum [INN-Latin]; Clordiazepoxido [INN-Spanish]; 7-Chloro-2-methylamino-5-phenyl-3H-1;4-benzodiazepin-4-oxide; CAS-58-25-3; Libritabs (TN); SMR000469226; Chlordiazepoxide (1.0 mg/mL in Methanol); HSDB 3028; EINECS 200-371-0; UNII-6RZ6XEZ3CR; chlordiazepoxide-hcl; 7-Chlor-2-methylamino-5-phenyl-3H-1;4-benzodiazepin-4-oxid [German]; 7-Cloro-2-metilamino-5-fenil-3H-1;4-benzodiazepina 4-ossido [Italian]; Chlordiazepoxide [USP:INN:BAN:JAN]; Chlordiazep-oxide HCl; 7-Chlor-2-methylamino-5-phenyl-3H-1;4-benzodiazepin-4-oxid; 7-Cloro-2-metilamino-5-fenil-3H-1;4-benzodiazepina 4-ossido; Spectrum2_001157; Spectrum4_000578; Spectrum5_001623; SCHEMBL18474; CHLORDIAZEPOXIDE [MI]; KBioGR_001016; MLS001066622; MLS001424220; MLS003899195; CHLORDIAZEPOXIDE [INN]; CHLORDIAZEPOXIDE [JAN]; DivK1c_000995; SCHEMBL145243; SPBio_001113; CHLORDIAZEPOXIDE [HSDB]; CHEBI:3611; GTPL3370; CHLORDIAZEPOXIDE [VANDF]; CHLORDIAZEPOXIDE [MART.]; CHEBI:94781; HMS503G11; KBio1_000995; CHLORDIAZEPOXIDE [WHO-DD]; DTXSID40861935; ANTSCNMPPGJYLG-UHFFFAOYSA-N; BUCORZSTKDOEKQ-UHFFFAOYSA-N; NINDS_000995; HMS2052C19; HMS2231M10; HMS3373M10; HMS3394C19; 7-Chloro-2-methylamino-5-phenyl-3H-1;4-benzodiazepine-4-oxide; Chlordiazepoxide (JP17/USP/INN); Tox21_111567; Tox21_111568; 3H-1;4-benzodiazepin-2-amine;7-chloro-N-methyl-5-phenyl-;4-oxide; BBL010791; BDBM50007664; STK597142; CHLORDIAZEPOXIDE [ORANGE BOOK]; CHLORDIAZEPOXIDE CIV [USP-RS]; AKOS005518509; AKOS015963131; AB06298; CCG-101136; CHLORDIAZEPOXIDE [EP MONOGRAPH]; DB00475; NC00386; CHLORDIAZEPOXIDE [USP MONOGRAPH]; Chlordiazepoxide 1.0 mg/ml in Methanol; IDI1_000995; Chlordiazepoxide; 1mg/ml in Acetonitrile; MENRIUM COMPONENT CHLORDIAZEPOXIDE; NCGC00246347-01; AC-13012; VS-02683; LIMBITROL COMPONENT CHLORDIAZEPOXIDE; DB-053173; NS00000042; LIMBITROL DS COMPONENT CHLORDIAZEPOXIDE; D00267; AB00053219-06; Q178566; W-105404; 7-chloro-2-(methylamino)-5-phenyl-3H-1;4-benzodiazepin-4-ium-4-olate; 7-Chloro-2-(methylimino)-5-phenyl-2;3-dihydro-4H-1;4-benzodiazepin-4-ol; (1E;4E)-7-chloro-2-(methylamino)-5-phenyl-3H-benzo[e][1;4]diazepine 4-oxide]

InChI Key

BUCORZSTKDOEKQ-UHFFFAOYSA-N

InChI

InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1...

IUPAC Name

7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

CAS Number

58-25-3

Structure Information

Chemical Structure Visualization

SMILES Notation

2D Molecular Drawing

Carbon (C)

Hydrogen (H)

Oxygen (O)

Nitrogen (N)

Sulfur (S)

SDF

35 37 0 0 0 0 0 0 0 0999 V2000
4.5452 -1.9962 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -0.6443 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8333 -0.259...

Download SDF File (3008 bytes)

Experimental Data

Activity Data

Target Ion Channel

Gamma-aminobutyric acid receptor subunit alpha-5/beta-3/gamma-2

Uniprot Accession Number

P19969/P63079/P18508

Function

Agonist

Species

Rattus norvegicus (Rat)

IC₅₀

N/A (Not available)

EC₅₀

N/A (Not available)

K_i

K_i: 520 nM

K_d

N/A (Not available)

Inhibition

N/A (Not available)

Experimental Conditions

Not mention

Holding Potential

Not specified

Temperature

Not mention

Test Method

Binding assay ([3H] Ro15-1788)

Test Species

Not specified

Binding Information

Binding Site

Extracellular domain

Binding Site Residue

Benzodiazepine binding site

Disease Information

Related Disease

Not specified

References

DOI

10.1021/jm031076j

URL

N/A (Not available)

PMID

15084116

Patent

N/A (Not available)

Computed Properties

Heavy Atom Count

Rotatable Bonds

logP

1.8492

Complexity

83.0365

TPSA (Å²)

48.19

H-Bond Donors

H-Bond Acceptors

Ring Count

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