UCSF

ZINC00149577

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 13 No

Popular Name: 3-(2-Methoxyphenyl)acrylic acid 3-(2-Methoxyphenyl)acrylic acid

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CAS Numbers: 1011-54-7 , 14737-91-8 , 6099-03-2 , 6099-03-2, 1011-54-7 , 6099/3/2 , N/A , [1011-54-7] , [6099-03-2]

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) 1.74 4.71 -55.19 0 3 -1 49 177.179 3 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 183-186? Alfa-Aesar
Melting_Point 183-186° Alfa-Aesar
MP 184 - 186 Enamine Building Blocks
MP 184...186 Enamine Building Blocks
MP 186 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US4433152 IBM Patent Data
PUBCHEM_PATENT_ID US5389620 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3000 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 3000 0.59 Functional ≤ 10μM

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