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

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]thiophen-3-amine 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.16 3.08 -38.01 3 5 1 68 302.445 2 ↓
Hi High (pH 8-9.5) 1.16 0.75 -9.9 2 5 0 67 301.437 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]thiophene-3-carboxylic 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.25 5.8 -71.61 1 6 0 82 330.431 3 ↓
Hi High (pH 8-9.5) 1.25 3.48 -51.78 0 6 -1 81 329.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]thiophene-2-carboxylic 5-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.56 5.95 -68.01 1 6 0 82 330.431 3 ↓
Hi High (pH 8-9.5) 1.56 3.62 -47.21 0 6 -1 81 329.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-2-thienyl]methanamin [5-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 1.17 3.44 -93.45 4 5 2 69 317.48 3 ↓
Hi High (pH 8-9.5) 1.17 0.73 -10.87 2 5 0 67 315.464 3 ↓
Hi High (pH 8-9.5) 1.17 3.05 -38.06 3 5 1 68 316.472 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[5-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonyl]-2-thienyl]ethanami 2-[5-[[(9aR)-1,3,4,5,7,8,9,9a-oc…

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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) 0.97 4.21 -93.12 4 5 2 69 331.507 4 ↓
Hi High (pH 8-9.5) 0.97 1.89 -57.95 3 5 1 68 330.499 4 ↓

Parameters Provided:

ring.id = 312971
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 = 312971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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