UCSF

ZINC12504271

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 16th, 2008 26 No

Popular Name: Atovaquone Atovaquone

Find On: PubMed — Wikipedia — Google

CAS Numbers: 156879-69-5 , 94015-53-9 , 95233-18-4

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 4.96 11.84 -46.11 0 3 -1 57 365.836 2 ↓
Ref Reference (pH 7) 5.55 9.3 -8.83 2 3 0 58 366.844 1 ↓
Hi High (pH 8-9.5) 5.55 10.22 -45.56 1 3 -1 60 365.836 1 ↓
Mid Mid (pH 6-8) 3.72 11.52 -54.41 0 3 -1 57 365.836 1 ↓
Lo Low (pH 4.5-6) 4.96 10.74 -5.01 1 3 0 54 366.844 2 ↓
Lo Low (pH 4.5-6) 4.40 12.16 -8.97 0 3 0 51 366.844 2 ↓
Lo Low (pH 4.5-6) 4.96 10.73 -10.64 1 3 0 54 366.844 2 ↓

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
ALOGPS_SOLUBILITY 2.27e-03 g/l DrugBank-experimental
ALOGPS_SOLUBILITY 7.96e-04 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
biological_use Active (in animals and in vitro) against Pneumocystis carinii, Plasmodia, and tachyzoite and cyst forms of Toxoplasma gondii IBScreen Bioactives
Target Antifection Selleck Chemicals
biological_use Antiparasitic agent IBScreen Bioactives
Therapy antipneumocystic, antimalarial SMDC Pharmakon
biological_use Antiprotozoal IBScreen Bioactives IBScreen Bioactives
Target Free Base Selleck Chemicals
mechanism In Plasmodium species, the site of action appears to be the cytochrome bc1 complex (Complex III). IBScreen Bioactives
mechanism Inhibition of electron transport by atovaquone will result in indirect inhibition of these enzymes. IBScreen Bioactives
biological_use Orally active antiprotozoal used for treatment of AIDS-associated pneumonia IBScreen Bioactives
mechanism Several metabolic enzymes are linked to the mitochondrial electron transport chain via ubiquinone. IBScreen Bioactives
mechanism The mechanism of action against Pneumocystis carinii has not been fully elucidated IBScreen Bioactives IBScreen Bioactives
mechanism The ultimate metabolic effects of such blockade may include inhibition of nucleic acid and ATP synthesis. IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 57 0.39 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 5 0.45 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 18 0.42 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 290 0.35 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 280 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80954 Z80954 HFF (Foreskin Fibroblasts) 280 0.35 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 0.27 0.52 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 17.7 0.42 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 57 0.39 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 290 0.35 Functional ≤ 10μM

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

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