In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
November 5th, 2008 | 21 | No |
Popular Name: Chlordiazepoxide Chlordiazepoxide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 206752-36-5 , 438-41-5 , 58-25-3 , 65891-81-8 , [58-25-3]
(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
438-41-5; Chlordiazepoxide hydrochloride (JAN/USP); D00693; Librium (TN)
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-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]
Benzamidine hydrochloride hydrate
Chlordiazepoxide (JP15/USP/INN)
Chlordiazepoxide Hydrochloride
Chlordiazepoxide Hydrochloride (BAN
Chlordiazepoxide [USAN:INN:BAN:JAN]
chlordiazepoxide; chlordiazepoxidum
CHLORDIAZEPOXIDE; CPD000469226; SAM001246815
CPD000469226; CHLORDIAZEPOXIDE
Helogaphen; Libritabs; Multum; Risolid; Silibrin; Tropium
USP); Chlordiazepoxide HCl (BAN
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 | ↓ |
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 |
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 |
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 |
Description | Species |
---|---|
GABA A receptor activation | |
Ligand-gated ion channel transport |