UCSF

ZINC05212215

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 25th, 2006 14 Yes

Popular Name: 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone 1-(4-Chlorophenyl)-3-methyl-5-py…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13024-90-3 , 20629-92-9 , [13024-90-3]

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) 2.01 5.47 -13.14 1 3 0 38 208.648 1 ↓
Ref Reference (pH 7) 2.46 5.72 -9.41 0 3 0 33 208.648 1 ↓
Mid Mid (pH 6-8) 2.46 3.55 -6.07 1 3 0 38 208.648 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 167 TCI
PUBCHEM_PATENT_ID US4153598; US4217272; US4248632; US4517254 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81138-2-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other Other 1 0.90 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81138 Z81138 ScN2a (Scrapie-infected Neuroblastoma Cells) 0.5 0.93 Functional ≤ 10μM

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