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Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(o-tolyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.61 8.21 -19.71 0 8 0 88 481.603 5 ↓
Lo Low (pH 4.5-6) 3.61 10.47 -59.44 1 8 1 89 482.611 5 ↓
Lo Low (pH 4.5-6) 3.61 8.16 -44.71 1 8 1 89 482.611 5 ↓

Analogs

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Popular Name: 2-(o-tolyl)-7-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-(o-tolyl)-7-[[4-(p-tolylsulfon…

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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) 4.06 8.35 -19.33 0 8 0 88 495.63 5 ↓
Lo Low (pH 4.5-6) 4.06 10.59 -57.62 1 8 1 89 496.638 5 ↓
Lo Low (pH 4.5-6) 4.06 8.76 -44.38 1 8 1 89 496.638 5 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(m-tolyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.63 8 -19.85 0 8 0 88 481.603 5 ↓
Lo Low (pH 4.5-6) 3.63 10.27 -60.11 1 8 1 89 482.611 5 ↓
Lo Low (pH 4.5-6) 3.63 7.94 -45.59 1 8 1 89 482.611 5 ↓

Analogs

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Popular Name: 2-(m-tolyl)-7-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-(m-tolyl)-7-[[4-(p-tolylsulfon…

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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) 4.08 8.68 -19.67 0 8 0 88 495.63 5 ↓
Lo Low (pH 4.5-6) 4.08 10.93 -59.96 1 8 1 89 496.638 5 ↓
Lo Low (pH 4.5-6) 4.08 8.62 -45.45 1 8 1 89 496.638 5 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(p-tolyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.66 8.01 -20.09 0 8 0 88 481.603 5 ↓
Lo Low (pH 4.5-6) 3.66 10.28 -60.19 1 8 1 89 482.611 5 ↓
Lo Low (pH 4.5-6) 3.66 7.97 -45.39 1 8 1 89 482.611 5 ↓

Analogs

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Popular Name: 2-(p-tolyl)-7-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one 2-(p-tolyl)-7-[[4-(p-tolylsulfon…

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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) 4.11 8.69 -19.85 0 8 0 88 495.63 5 ↓
Lo Low (pH 4.5-6) 4.11 10.96 -60.04 1 8 1 89 496.638 5 ↓
Lo Low (pH 4.5-6) 4.11 8.63 -45.19 1 8 1 89 496.638 5 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(2-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.33 6.92 -24.47 0 8 0 88 485.566 5 ↓
Lo Low (pH 4.5-6) 3.33 9.17 -62.9 1 8 1 89 486.574 5 ↓
Lo Low (pH 4.5-6) 3.33 7.34 -49.4 1 8 1 89 486.574 5 ↓

Analogs

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Popular Name: 2-(2-fluorophenyl)-7-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 2-(2-fluorophenyl)-7-[[4-(p-toly…

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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) 3.77 7.6 -24.34 0 8 0 88 499.593 5 ↓
Lo Low (pH 4.5-6) 3.77 9.85 -62.77 1 8 1 89 500.601 5 ↓
Lo Low (pH 4.5-6) 3.77 8.02 -49.26 1 8 1 89 500.601 5 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(3-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.35 7.4 -19.01 0 8 0 88 485.566 5 ↓
Lo Low (pH 4.5-6) 3.35 7.34 -49.64 1 8 1 89 486.574 5 ↓
Lo Low (pH 4.5-6) 3.35 9.65 -60.01 1 8 1 89 486.574 5 ↓

Analogs

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Popular Name: 2-(3-fluorophenyl)-7-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 2-(3-fluorophenyl)-7-[[4-(p-toly…

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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) 3.80 7.54 -18.45 0 8 0 88 499.593 5 ↓
Lo Low (pH 4.5-6) 3.80 7.96 -49.48 1 8 1 89 500.601 5 ↓
Lo Low (pH 4.5-6) 3.80 9.79 -57.93 1 8 1 89 500.601 5 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.37 7.4 -19.66 0 8 0 88 485.566 5 ↓
Lo Low (pH 4.5-6) 3.37 9.65 -61.19 1 8 1 89 486.574 5 ↓
Lo Low (pH 4.5-6) 3.37 7.34 -47.83 1 8 1 89 486.574 5 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-7-[[4-(p-tolylsulfonyl)piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin- 2-(4-fluorophenyl)-7-[[4-(p-toly…

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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) 3.82 8.08 -19.46 0 8 0 88 499.593 5 ↓
Lo Low (pH 4.5-6) 3.82 10.33 -61.03 1 8 1 89 500.601 5 ↓
Lo Low (pH 4.5-6) 3.82 8.02 -47.72 1 8 1 89 500.601 5 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(2-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.22 6.34 -23.12 0 9 0 97 497.602 6 ↓
Lo Low (pH 4.5-6) 3.22 8.6 -60.49 1 9 1 98 498.61 6 ↓
Lo Low (pH 4.5-6) 3.22 6.77 -46.35 1 9 1 98 498.61 6 ↓

Analogs

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Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(3-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.24 6.64 -19.88 0 9 0 97 497.602 6 ↓
Lo Low (pH 4.5-6) 3.24 8.9 -60.21 1 9 1 98 498.61 6 ↓
Lo Low (pH 4.5-6) 3.24 6.59 -48.59 1 9 1 98 498.61 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin 7-[[4-(benzenesulfonyl)piperazin…

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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) 3.27 6.64 -20.86 0 9 0 97 497.602 6 ↓
Lo Low (pH 4.5-6) 3.27 8.91 -61.64 1 9 1 98 498.61 6 ↓
Lo Low (pH 4.5-6) 3.27 6.58 -46.49 1 9 1 98 498.61 6 ↓

Parameters Provided:

ring.id = 392462
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 = 392462 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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