UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[3,5-dimethyl-4-(1,2,4-triazol-4-yl)pyrazol-1-yl]ethanol 2-[3,5-dimethyl-4-(1,2,4-triazol…

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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) -0.66 4.1 -10.78 1 6 0 69 207.237 3 ↓

Analogs

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Popular Name: 4-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-triazole-3-thiol 4-[1-(2-methoxyethyl)pyrazol-4-y…

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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) 0.23 5.29 -47.25 0 6 -1 58 224.269 4 ↓
Mid Mid (pH 6-8) -0.50 4.78 -18.53 1 6 0 61 225.277 4 ↓

Analogs

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Popular Name: 4-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methyl-1,2,4-triazole-3-thiol 4-[1-(2-methoxyethyl)pyrazol-4-y…

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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) 0.32 5.17 -45.09 0 6 -1 58 238.296 4 ↓
Mid Mid (pH 6-8) -0.41 5.06 -12.46 1 6 0 61 239.304 4 ↓

Analogs

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Popular Name: 5-ethyl-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-triazole-3-thiol 5-ethyl-4-[1-(2-methoxyethyl)pyr…

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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) 0.89 5.66 -45 0 6 -1 58 252.323 5 ↓
Mid Mid (pH 6-8) 0.16 5.25 -11.05 1 6 0 61 253.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[1-(2-methoxyethyl)pyrazol-4-yl]-5-propyl-1,2,4-triazole-3-thiol 4-[1-(2-methoxyethyl)pyrazol-4-y…

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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) 1.40 6.44 -44.62 0 6 -1 58 266.35 6 ↓
Lo Low (pH 4.5-6) 0.67 6.03 -10.5 1 6 0 61 267.358 6 ↓

Analogs

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Popular Name: 5-isopropyl-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-triazole-3-thiol 5-isopropyl-4-[1-(2-methoxyethyl…

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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) 1.38 6.17 -45.2 0 6 -1 58 266.35 5 ↓
Mid Mid (pH 6-8) 0.65 5.55 -14.3 1 6 0 61 267.358 5 ↓

Analogs

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Popular Name: 2-[[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[1-(2-methoxyethyl)pyrazol…

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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) -0.32 6.6 -50.61 0 8 -1 98 282.305 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-[1-(2-methoxyethyl)pyrazol-4-yl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-[1-(2-methoxyethyl)pyrazol…

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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) -0.23 6.48 -47.72 0 8 -1 98 296.332 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-ethyl-4-[1-(2-methoxyethyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-ethyl-4-[1-(2-methoxyethyl…

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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) 0.34 6.96 -47.3 0 8 -1 98 310.359 8 ↓

Parameters Provided:

ring.id = 416204
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 = 416204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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