UCSF

ZINC13282326

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 14th, 2008 23 Yes

Popular Name: 6-[3-(trifluoromethyl)phenyl]sulfanylquinazoline-2,4-diamine 6-[3-(trifluoromethyl)phenyl]sul…

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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) 3.76 8.04 -9.55 4 4 0 78 336.342 3 ↓
Mid Mid (pH 6-8) 3.76 4.67 -32.42 5 4 1 79 337.35 3 ↓
Mid Mid (pH 6-8) 3.76 8.34 -29.18 5 4 1 79 337.35 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 0.1 0.61 Functional ≤ 10μM

Rings

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

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