UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-isopropyl-2-[methyl-[[4-propyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]amino]acetamide N-isopropyl-2-[methyl-[[4-propyl…

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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) 1.52 9.94 -44.51 2 7 1 69 363.511 8 ↓
Mid Mid (pH 6-8) 1.52 7.5 -17.38 1 7 0 68 362.503 8 ↓

Analogs

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Popular Name: 2-[[4-ethyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-methyl-amino]-N-(3-methoxypropyl)acetam 2-[[4-ethyl-3-(4-pyridyl)-5-thio…

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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) 0.60 8.21 -46.67 2 8 1 78 379.51 10 ↓
Mid Mid (pH 6-8) 0.60 5.77 -18.35 1 8 0 77 378.502 10 ↓

Analogs

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Popular Name: 2-[propyl-[[3-(4-pyridyl)-5-thioxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]methyl]amino]acetonit 2-[propyl-[[3-(4-pyridyl)-5-thio…

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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) 1.95 9.36 -15.27 0 6 0 63 370.404 8 ↓

Analogs

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

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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) 2.16 10.59 -40.57 1 5 1 40 346.402 7 ↓
Hi High (pH 8-9.5) 2.16 8.26 -11.21 0 5 0 39 345.394 7 ↓

Analogs

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

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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) 1.61 10.56 -38.69 1 5 1 40 292.432 6 ↓
Hi High (pH 8-9.5) 1.61 8.08 -11.06 0 5 0 39 291.424 6 ↓

Analogs

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

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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) 2.12 11 -37.73 1 5 1 40 306.459 7 ↓
Hi High (pH 8-9.5) 2.12 8.7 -10.23 0 5 0 39 305.451 7 ↓

Parameters Provided:

ring.id = 187736
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 = 187736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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