UCSF
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Analogs

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Popular Name: ethyl ethyl

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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) 3.51 5.82 -14.7 4 8 0 112 428.514 7 ↓
Mid Mid (pH 6-8) 4.24 5.94 -52.54 3 8 -1 110 427.506 7 ↓

Analogs

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Popular Name: 2-[ethyl-[[4-(m-tolyl)-3-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]amino]acetonitrile 2-[ethyl-[[4-(m-tolyl)-3-phenyl-…

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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) 3.72 12.52 -12.91 0 5 0 50 363.49 6 ↓

Analogs

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Popular Name: 5-(4-chlorophenyl)-2-(difluoromethyl)-4-o-cumenyl-1,2,4-triazole-3-thione 5-(4-chlorophenyl)-2-(difluorome…

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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) 5.34 3.03 -11.33 0 3 0 22 379.863 4 ↓

Analogs

2791948
2791948

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Popular Name: 3-[4-(difluoromethoxy)-3-ethoxy-phenyl]-4-(2,5-dimethylphenyl)-1H-1,2,4-triazole-5-thione 3-[4-(difluoromethoxy)-3-ethoxy-…

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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) 4.66 11.85 -14.46 1 5 0 52 391.443 6 ↓
Mid Mid (pH 6-8) 5.39 11.69 -51.6 0 5 -1 49 390.435 6 ↓

Analogs

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Popular Name: 5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3-thione 5-(2-methoxyphenyl)-4-(4-methoxy…

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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) 3.87 13.66 -36.97 1 6 1 46 399.54 8 ↓
Hi High (pH 8-9.5) 3.87 11.19 -13.6 0 6 0 44 398.532 8 ↓

Parameters Provided:

ring.id = 124589
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 124589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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