UCSF

ZINC19632917

Substance Information

In ZINC since Heavy atoms Benign functionality
November 5th, 2008 21 No

Other Names:

(7-Chloro-4-oxy-5-phenyl-3H-benzo[e][1,4]diazepin-2-yl)-methyl-amine

3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl, 4-oxide

3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl, 4-oxide; 3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide; 3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide; 7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-

3H-1,4-Benzodiazepin-2-amine, 7-chloro-N-methyl-5-phenyl-, 4-oxide

3H-1,4-benzodiazepin-2-amine,7-chloro-N-methyl-5-phenyl-,4-oxide

3H-1,4-Benzodiazepine, 7-chloro-2-(methylamino)-5-phenyl-, 4-oxide

3H-1,4-Benzodiazepine, 7-chloro-2-methylamino-5-phenyl-, 4-oxide, mixed with sodium nitrite(1:1); Chlordiazepoxide mixed with sodium nitrite (1:1); Chlordiazepoxide, nitrosated; LS-34066; Sodium nitrite mixed with chlordiazepoxide (1:1)

438-41-5

438-41-5; Chlordiazepoxide hydrochloride (JAN/USP); D00693; Librium (TN)

58-25-3

7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxid

7-Chlor-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxid [German]

7-Chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepine 4-oxide

7-Chloro-2-(methylamino)-5-phenyl-3H-benzo[e][1,4]diazepine 4-oxide

7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide; CDP; chlordiazepoxide base; clopoxide; methaminodiazepoxide

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

7-Chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide

7-Cloro-2-metilamino-5-fenil-3H-1,4-benzodiazepina 4-ossido

7-Cloro-2-metilamino-5-fenil-3H-1,4-benzodiazepina 4-ossido [Italian]

A-Poxide

Abboxide

AC-13012

AC1L1EAN

Alpoxid

Apo-Chlordiazepoxide

AR-1L8290

Balance

Balance (pharmaceutical)

BAN

Benzamidine hydrochloride hydrate

Bio-0792

C16H14ClN3.H2O

CD 2

CDO

CDP

CHEBI:3611

CHEMBL451

Chloradiazepoxide

Chlordiazachel

Chlordiazepoxid

Chlordiazepoxide (BAN

Chlordiazepoxide (JP15/USP/INN)

Chlordiazepoxide Base

Chlordiazepoxide Hcl

Chlordiazepoxide Hydrochloride

Chlordiazepoxide Hydrochloride (BAN

Chlordiazepoxide [USAN:INN:BAN:JAN]

Chlordiazepoxide-d5

chlordiazepoxide; chlordiazepoxidum

CHLORDIAZEPOXIDE; CPD000469226; SAM001246815

Chlordiazepoxidum

Chlordiazepoxidum [INN-Latin]

Chlordiazepoxydum

Chloridazepoxide

Chloridiazepide

Chloridiazepoxide

Chlorodiazepoxide

Chlozepid

CID2712

Clopoxide

Clordiazepossido

Clordiazepossido [Italian]

Clordiazepoxido

Clordiazepoxido [INN-Spanish]

Contol

Control

CPD000469226

CPD000469226; CHLORDIAZEPOXIDE

D00267

DAP000084

DB00475

DEA No. 2744

Decacil

Defobin

Disarim

DivK1c_000995

Eden

Eden-psich

EINECS 200-371-0

Elenium

FDA

Helogaphen

Helogaphen; Libritabs; Multum; Risolid; Silibrin; Tropium

HMS2052C19

HMS503G11

HSDB 3028

I06-0193

IDI1_000995

Ifibrium

INN

JAN

Kalmocaps

KBio1_000995

KBioGR_001016

Klopoxid

Librax

Librelease

Librinin

Libritabs

Libritabs (TN)

Librium

Librocol

Limbitrol

Limbitrol Ds

LS-168455

LS-34063

Lygen

Menrium

MENRIUM 10-4

MENRIUM 5-4

Mesural

Methaminodiazepoxide

MFCD00057322

MFCD00481188

Mildmen

MLS001066622

MLS001424220

MolPort-002-051-367

MolPort-004-285-850

Multum

Napoton

Napton

nchembio747-comp24

NINDS_000995

Novo-Poxide

Poxidium

Psicosan

Radepur

Risolid

Ro-5-0690

Ro-5-0690; Ro-50690

Ro-50690; Ro-5-0690

SAM001246815

Silibrin

SMR000469226

Sonimen

SPBio_001113

Spectrum2_001157

Spectrum4_000578

Spectrum5_001623

STK597142

Trakipeal

Tropium

UNII-6RZ6XEZ3CR

USAN

USAN)

USP

USP)

USP); Chlordiazepoxide (FDA

USP); Chlordiazepoxide HCl (BAN

USP); Chlordiazepoxide HCl (FDA

Viopsicol

Zeisin

Zetran

ZINC19632917

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 7.54 -13.92 1 4 0 53 299.761 2
Mid Mid (pH 6-8) 2.12 7.84 -45.23 2 4 1 55 300.769 1

Vendor Notes

Note Type Comments Provided By
biological_use Sedative ZereneX Building Blocks
ALOGPS_SOLUBILITY 1.99e-02 g/l DrugBank-approved
ALOGPS_SOLUBILITY 4.78e-02 g/l DrugBank-approved
UniProt Database Links AAPT1_ARATH; AAPT2_ARATH; ADPGK_BOVIN; ADPGK_CAEEL; ADPGK_HUMAN; ADPGK_MOUSE; ADPRM_ARATH; ADPRM_BOVIN; ADPRM_DANRE; ADPRM_HUMAN; ADPRM_MOUSE; ADPRM_ORYSJ; ADPRM_RAT; ADPRM_XENLA; ADPRM_XENTR; AIPS_METTH; ANKX_LEGPH; CCA_ECOLI; CCT1_ARATH; CCT2_ARATH; CDH ChEBI
mechanism Benzodiazepine receptor agonist IBScreen Bioactives IBScreen Bioactives
Patent Database Links EP0769300; EP1078637; EP1671628; EP1867641; EP1990639; US2004142904; US2004254182; US2005009870; US2005014786; US2005080087; US2006135511; US2006148790; US2006258715; US2007185018; US2007207222; US2007219221; US2007225279; US2007225379; US2007248677; US20 ChEBI
mechanism Gabaminergic IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02170c NIH Clinical Collection via PubChem
biological_use Psychosedative IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02170c NIH Clinical Collection via PubChem
biological_use Sedative IBScreen Bioactives IBScreen Bioactives
biological_use Tranquilliser IBScreen Bioactives
Purity USP24 APIChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 770 0.41 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 460 0.42 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 740 0.41 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 520 0.42 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 770 0.41 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 790 0.41 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 438 0.42 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 910 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 790 0.41 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 560 0.42 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 392 0.43 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 790 0.41 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 790 0.41 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 790 0.41 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 275 0.44 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 790 0.41 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 320 0.43 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 790 0.41 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 275 0.44 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 790 0.41 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 275 0.44 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 200 0.45 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 438 0.42 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 560 0.42 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 1100 0.40 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 392 0.43 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 1100 0.40 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 790 0.41 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 1100 0.40 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 275 0.44 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 1100 0.40 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 320 0.43 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 1100 0.40 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 275 0.44 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 1100 0.40 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 275 0.44 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 200 0.45 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 438 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
GABA A receptor activation
Ligand-gated ion channel transport

Analogs ( Draw Identity 99% 90% 80% 70% )