UCSF

ZINC01845777

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 13 Yes

Popular Name: 4'-Fluorovalerophenone 4'-Fluorovalerophenone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 29114-66-7 , 709-24-0 , [709-24-0]

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) 3.57 2.72 -6.05 0 1 0 17 180.222 4 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 119-123?/22mm Alfa-Aesar
Boiling_Point 119-123°/22mm Alfa-Aesar
MP 23 - 25 Enamine Building Blocks
MP 23...25 Enamine Building Blocks
Melting_Point 25-28? Alfa-Aesar
Melting_Point 25-28° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 140 0.74 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 140 0.74 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

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