UCSF

ZINC00815215

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 27 Yes

Popular Name: N-[4-(diethylamino)phenyl]-7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide N-[4-(diethylamino)phenyl]-7-(di…

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Other Names:

MFCD02175673

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) 2.91 10.4 -70.51 2 7 0 77 375.403 6 ↓
Mid Mid (pH 6-8) 2.91 10.33 -16 1 7 0 75 374.395 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 1000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1000 0.31 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1000 0.31 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.