UCSF

ZINC28003195

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 23rd, 2009 34 No

Popular Name: 4-[(E)-oct-2-enoxy]-N-[4-oxo-2-(2H-tetrazol-5-yl)chromen-8-yl]benzamide 4-[(E)-oct-2-enoxy]-N-[4-oxo-2-(…

Find On: PubMed — Wikipedia — Google

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) 5.93 8.19 -34.85 3 9 1 125 460.514 9 ↓
Hi High (pH 8-9.5) 5.93 8.96 -15.24 2 9 0 127 459.506 9 ↓
Hi High (pH 8-9.5) 5.93 10.17 -13.71 2 9 0 127 459.506 9 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4780469; US5994362; US6046183; WO1992016233A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CLTR1-1-E Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
CLTR2-1-E Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CLTR1_HUMAN Q9Y271 Cysteinyl Leukotriene Receptor 1, Human 0.1 0.41 Functional ≤ 10μM
CLTR2_HUMAN Q9NS75 Cysteinyl Leukotriene Receptor 2, Human 0.1 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Leukotriene receptors

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