Diazepam

Details

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Internal ID 308eb3bb-117a-4c67-b27a-89bb6576b28b
Taxonomy Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines
IUPAC Name 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILES (Canonical) CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
SMILES (Isomeric) CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
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
InChI Key AAOVKJBEBIDNHE-UHFFFAOYSA-N
Popularity 51,678 references in papers

Physical and Chemical Properties

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Molecular Formula C16H13ClN2O
Molecular Weight 284.74 g/mol
Exact Mass 284.0716407 g/mol
Topological Polar Surface Area (TPSA) 32.70 Ų
XlogP 3.00

Synonyms

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Valium
439-14-5
Ansiolisina
Diazemuls
Alboral
Apaurin
Faustan
Relanium
Seduxen
Sibazon
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Diazepam

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL2111392 P14867 GABA A receptor alpha-1/beta-1/gamma-2 12 nM
Ki
via Super-PRED
CHEMBL2111339 P47870 GABA A receptor alpha-3/beta-2/gamma-2 14 nM
Ki
via Super-PRED
CHEMBL5112 P31644 GABA receptor alpha-5 subunit 15 nM
Ki
via Super-PRED
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85 nM
EC50
via Super-PRED
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 13 nM
Ki
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 97.64% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.11% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.38% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.00% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.71% 94.00%
CHEMBL240 Q12809 HERG 84.32% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 82.69% 94.73%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.20% 96.25%
CHEMBL4208 P20618 Proteasome component C5 81.29% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.16% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.03% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Mentha spicata
Solanum tuberosum
Triticum aestivum

Cross-Links

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PubChem 3016
LOTUS LTS0079460
wikiData Q210402