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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: (9aR)-2-[[(3R)-pyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3R)-pyrrolidin-3-yl]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) 1.18 5.35 -79.22 3 3 2 24 225.38 2 ↓
Hi High (pH 8-9.5) 1.18 3.79 -37.63 2 3 1 23 224.372 2 ↓
Lo Low (pH 4.5-6) 1.18 7.2 -183.99 4 3 3 25 226.388 2 ↓

Analogs

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Popular Name: (9aS)-2-[[(3R)-pyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aS)-2-[[(3R)-pyrrolidin-3-yl]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) 1.18 5.09 -79.51 3 3 2 24 225.38 2 ↓
Hi High (pH 8-9.5) 1.18 2.96 -38.03 2 3 1 23 224.372 2 ↓
Lo Low (pH 4.5-6) 1.18 6.92 -186.08 4 3 3 25 226.388 2 ↓

Analogs

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Popular Name: (9aR)-2-[[(3S)-3-methylpyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin (9aR)-2-[[(3S)-3-methylpyrrolidi…

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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) 1.43 6.16 -78.44 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.43 4.58 -38.19 2 3 1 23 238.399 2 ↓
Lo Low (pH 4.5-6) 1.43 7.48 -181.92 4 3 3 25 240.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-methylpyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin (9aR)-2-[[(3R)-3-methylpyrrolidi…

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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) 1.43 6.12 -81.49 3 3 2 24 239.407 2 ↓
Hi High (pH 8-9.5) 1.43 4.54 -38.18 2 3 1 23 238.399 2 ↓
Lo Low (pH 4.5-6) 1.43 7.47 -189.02 4 3 3 25 240.415 2 ↓

Analogs

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Popular Name: (9aR)-2-[[(3S)-3-ethylpyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3S)-3-ethylpyrrolidin…

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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) 1.76 6.53 -79.36 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.76 4.95 -38.03 2 3 1 23 252.426 3 ↓
Lo Low (pH 4.5-6) 1.76 7.94 -199.09 4 3 3 25 254.442 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-ethylpyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-[[(3R)-3-ethylpyrrolidin…

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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) 1.76 6.41 -82.22 3 3 2 24 253.434 3 ↓
Hi High (pH 8-9.5) 1.76 4.86 -38.67 2 3 1 23 252.426 3 ↓
Lo Low (pH 4.5-6) 1.76 7.82 -191.88 4 3 3 25 254.442 3 ↓

Analogs

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Popular Name: (9aR)-2-[[(3S)-3-propylpyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin (9aR)-2-[[(3S)-3-propylpyrrolidi…

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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) 2.32 7.28 -80.31 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.32 5.71 -38.75 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.32 8.71 -201.78 4 3 3 25 268.469 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9aR)-2-[[(3R)-3-propylpyrrolidin-3-yl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin (9aR)-2-[[(3R)-3-propylpyrrolidi…

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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) 2.32 7.17 -83.37 3 3 2 24 267.461 4 ↓
Hi High (pH 8-9.5) 2.32 5.61 -39.45 2 3 1 23 266.453 4 ↓
Lo Low (pH 4.5-6) 2.32 8.56 -194.57 4 3 3 25 268.469 4 ↓

Parameters Provided:

ring.id = 313096
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 = 313096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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