UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 1.45 8.8 -41.43 2 7 1 69 338.457 7 ↓

Analogs

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Popular Name: 2-[[3-(2-furyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl-methyl-amino]-N-(3-methoxypropyl)acetami 2-[[3-(2-furyl)-4-methyl-5-thiox…

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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) 0.65 7.51 -45.08 2 8 1 79 354.456 9 ↓
Mid Mid (pH 6-8) 0.65 5.07 -18.06 1 8 0 77 353.448 9 ↓

Analogs

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

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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) 2.79 11.75 -36 1 5 1 40 309.459 7 ↓
Hi High (pH 8-9.5) 2.79 9.22 -10.01 0 5 0 39 308.451 7 ↓

Analogs

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Popular Name: 2-[[3-(2-furyl)-4-isobutyl-5-thioxo-1,2,4-triazol-1-yl]methyl-propyl-amino]acetonitrile 2-[[3-(2-furyl)-4-isobutyl-5-thi…

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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) 2.57 10.11 -13.8 0 6 0 63 333.461 8 ↓

Analogs

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Popular Name: 2-[[4-allyl-3-(2-furyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-propyl-amino]acetonitrile 2-[[4-allyl-3-(2-furyl)-5-thioxo…

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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) 2.10 9.75 -14.99 0 6 0 63 317.418 8 ↓

Analogs

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Popular Name: 5-(2-furyl)-4-methyl-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3-thione 5-(2-furyl)-4-methyl-2-[[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) 1.67 9.84 -36.99 1 5 1 40 267.378 5 ↓
Hi High (pH 8-9.5) 1.67 7.38 -10.76 0 5 0 39 266.37 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.04 10.77 -36.46 1 5 1 40 281.405 6 ↓
Hi High (pH 8-9.5) 2.04 8.29 -10.71 0 5 0 39 280.397 6 ↓

Analogs

25481530
25481530
25481532
25481532

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Popular Name: 5-(2-furyl)-2-[[2-methoxyethyl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione 5-(2-furyl)-2-[[2-methoxyethyl(m…

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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) 0.77 8.29 -38.14 1 6 1 50 283.377 6 ↓

Parameters Provided:

ring.id = 165321
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 = 165321 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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