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Analogs

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Popular Name: 2-[[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine- 2-[[(1R)-1-(5-methyl-1H-1,2,4-tr…

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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) -0.18 2.42 -89.5 4 9 0 144 371.444 5 ↓
Hi High (pH 8-9.5) -0.18 0.92 -67.64 3 9 -1 140 370.436 5 ↓
Lo Low (pH 4.5-6) -0.18 2.8 -130.99 5 9 1 146 372.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine- 2-[[(1S)-1-(5-methyl-1H-1,2,4-tr…

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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) -0.18 2.4 -89.5 4 9 0 144 371.444 5 ↓
Hi High (pH 8-9.5) -0.18 0.91 -67.7 3 9 -1 140 370.436 5 ↓
Lo Low (pH 4.5-6) -0.18 2.81 -123.67 5 9 1 146 372.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-ca 2-[[(1R)-1-(2-ethyl-1,2,4-triazo…

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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) 0.18 4.42 -91.43 3 9 0 134 385.471 6 ↓
Hi High (pH 8-9.5) 0.18 2.87 -131.09 1 9 -2 131 383.455 6 ↓
Hi High (pH 8-9.5) 0.18 3.06 -63.09 2 9 -1 129 384.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-ca 2-[[(1S)-1-(2-ethyl-1,2,4-triazo…

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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) 0.18 4.47 -90.01 3 9 0 134 385.471 6 ↓
Hi High (pH 8-9.5) 0.18 2.91 -131.6 1 9 -2 131 383.455 6 ↓
Hi High (pH 8-9.5) 0.18 3.12 -63.92 2 9 -1 129 384.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-c 2-[[(1S)-1-(2-methyl-1,2,4-triaz…

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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) -0.20 3.53 -91.82 3 9 0 134 371.444 5 ↓
Hi High (pH 8-9.5) -0.20 2.02 -130.64 1 9 -2 131 369.428 5 ↓
Hi High (pH 8-9.5) -0.20 2.17 -64.38 2 9 -1 129 370.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(2-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-c 2-[[(1R)-1-(2-methyl-1,2,4-triaz…

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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) -0.20 3.6 -92.01 3 9 0 134 371.444 5 ↓
Hi High (pH 8-9.5) -0.20 2.04 -130.62 1 9 -2 131 369.428 5 ↓
Hi High (pH 8-9.5) -0.20 2.24 -63.85 2 9 -1 129 370.436 5 ↓

Parameters Provided:

ring.id = 523714
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 = 523714 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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