UCSF

ZINC00538483

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 26 Yes

Popular Name: Trazodone Hydrochloride Trazodone Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 19794-93-5 , 25332-39-2 , 25332-39-2, 19794-93-5 , 25332-39-2, 19794-93-5 [trazodone] , [19794-93-5]

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) 3.02 11.89 -47.33 1 6 1 47 372.88 5 ↓
Mid Mid (pH 6-8) 3.02 9.69 -13.59 0 6 0 46 371.872 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.90e-01 g/l DrugBank-approved
Target 5-HT Receptor Selleck Chemicals
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98.0-102.0% APIChem
therap antidepressant MicroSource Spectrum
Indications antidepressant, anxiolytic KeyOrganics Bioactives
Therapy Atypical antidepressant SMDC Iconix
Patent Database Links EP1108722; EP1600156; EP1627639; EP1629835; EP1731142; EP1832286; EP1844769; EP1852111; EP1867641; EP1941878; EP1946777; EP1990639; US2002143007; US2004142904; US2005009870; US2005014786; US2005069596; US2005080087; US2005281845; US2006009465; US200617306 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100843; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100843; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 281 0.35 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 281 0.35 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 17 0.42 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 281 0.35 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 17 0.42 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Serotonin receptors

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

No pre-computed analogs available. Try a structural similarity search.