UCSF

ZINC03921798

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 19th, 2005 20 No

Popular Name: 3,4-Dimethoxychalcone, 98% 3,4-Dimethoxychalcone, 98%

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CAS Numbers: 53744-28-8 , 5416-71-7

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) 3.46 2.61 -11.36 0 3 0 35 268.312 5 ↓

Vendor Notes

Note Type Comments Provided By
mp 148 - 149 MolMall (formerly Molecular Diversity Preservation International)
M.P. 88 C Indofine
Melting_Point 88-89? Alfa-Aesar
Melting_Point 88-89° Alfa-Aesar
MP 88o C Indofine
SOLUBILITY Toluene/ethyl formate/formic acid Indofine
APPEARANCE Yellow solid Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2330 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 2330 0.39 Functional ≤ 10μM

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