UCSF

ZINC01531082

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 8 No

Popular Name: Diallyl Disulfide Diallyl Disulfide

Find On: PubMed — Wikipedia — Google

CAS Number: 2179-57-9

Download: MOL2 SDF SMILES Flexibase

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) 2.63 7.01 -2.24 0 0 0 0 146.28 5 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 180-190? Alfa-Aesar
Boiling_Point 180-190° Alfa-Aesar
therap antineoplastic, antibacterial, apoptosis inducer, insecticide MicroSource Spectrum
Patent Database Links WO2007089685; WO2008116321 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-5-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #5 Of 6), Eukaryotic Eukaryotes 7550 0.90 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 7550 0.90 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

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