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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 6-benzyl-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-benzyl-3-(2-pyridyl)-4H-isothi…

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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) 2.50 5.05 -43.93 0 6 -1 84 335.368 3 ↓
Lo Low (pH 4.5-6) 2.50 5.52 -35.16 1 6 0 85 336.376 3 ↓

Analogs

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Popular Name: 6-[(3-methoxyphenyl)methyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(3-methoxyphenyl)methyl]-3-(2…

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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) 2.53 4.35 -47.23 0 7 -1 93 365.394 4 ↓
Lo Low (pH 4.5-6) 2.53 4.81 -37.42 1 7 0 94 366.402 4 ↓

Analogs

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Popular Name: 6-[(4-methoxyphenyl)methyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(4-methoxyphenyl)methyl]-3-(2…

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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) 2.56 4.35 -43.78 0 7 -1 93 365.394 4 ↓
Lo Low (pH 4.5-6) 2.56 4.81 -35.12 1 7 0 94 366.402 4 ↓

Analogs

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Popular Name: 6-[(3-ethoxyphenyl)methyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(3-ethoxyphenyl)methyl]-3-(2-…

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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) 2.91 5.27 -47.37 0 7 -1 93 379.421 5 ↓
Lo Low (pH 4.5-6) 2.91 5.74 -37.36 1 7 0 94 380.429 5 ↓

Analogs

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Popular Name: 6-[(2,4-dimethoxyphenyl)methyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(2,4-dimethoxyphenyl)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) 2.54 4.98 -46.28 0 8 -1 102 395.42 5 ↓
Lo Low (pH 4.5-6) 2.54 5.44 -36.79 1 8 0 103 396.428 5 ↓

Analogs

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Popular Name: 6-[(2-fluorophenyl)methyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(2-fluorophenyl)methyl]-3-(2-…

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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) 2.62 5.05 -45.9 0 6 -1 84 353.358 3 ↓
Lo Low (pH 4.5-6) 2.62 5.52 -37.29 1 6 0 85 354.366 3 ↓

Analogs

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Popular Name: 6-[(3,5-difluorophenyl)methyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(3,5-difluorophenyl)methyl]-3…

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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) 2.76 5.19 -39.21 0 6 -1 84 371.348 3 ↓
Lo Low (pH 4.5-6) 2.76 5.64 -31.67 1 6 0 85 372.356 3 ↓

Analogs

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Popular Name: 6-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(1S)-1-(3,4-dimethoxyphenyl)e…

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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) 2.51 5.06 -47.71 0 8 -1 102 409.447 5 ↓
Lo Low (pH 4.5-6) 2.05 7 -12.55 1 8 0 99 410.455 5 ↓

Analogs

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Popular Name: 6-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(1R)-1-(3,4-dimethoxyphenyl)e…

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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) 2.51 5 -49.28 0 8 -1 102 409.447 5 ↓
Lo Low (pH 4.5-6) 2.05 6.98 -12.55 1 8 0 99 410.455 5 ↓

Analogs

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Popular Name: 6-(o-tolylmethyl)-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-(o-tolylmethyl)-3-(2-pyridyl)-…

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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) 2.90 5.96 -47.95 0 6 -1 84 349.395 3 ↓
Lo Low (pH 4.5-6) 2.90 6.43 -37.93 1 6 0 85 350.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1S)-1-(4-methoxyphenyl)ethyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(1S)-1-(4-methoxyphenyl)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) 2.92 5.14 -47.91 0 7 -1 93 379.421 4 ↓
Lo Low (pH 4.5-6) 2.46 7.12 -10.26 1 7 0 90 380.429 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(2-pyridyl)-4H-isothiazolo[4,5-d]pyrimidine-5,7-dione 6-[(1R)-1-(4-methoxyphenyl)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) 2.92 5.09 -46.9 0 7 -1 93 379.421 4 ↓
Lo Low (pH 4.5-6) 2.46 7.07 -9.89 1 7 0 90 380.429 4 ↓

Parameters Provided:

ring.id = 564530
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 = 564530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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