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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: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-4-piperidyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 0.67 6.36 -93.8 3 4 2 41 267.417 1 ↓
Hi High (pH 8-9.5) 0.67 3.94 -38.28 2 4 1 40 266.409 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-methyl-4-piperidyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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) 0.67 6.6 -93.8 3 4 2 41 267.417 1 ↓
Hi High (pH 8-9.5) 0.67 4.71 -39.14 2 4 1 40 266.409 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-ethyl-4-piperidyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 1.00 6.5 -95.5 3 4 2 41 281.444 2 ↓
Hi High (pH 8-9.5) 1.00 4.09 -41.24 2 4 1 40 280.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-ethyl-4-piperidyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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) 1.00 7.16 -81.58 3 4 2 41 281.444 2 ↓
Hi High (pH 8-9.5) 1.00 5.71 -39.54 2 4 1 40 280.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-propyl-4-piperidyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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 7.22 -83.97 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.56 4.81 -41.22 2 4 1 40 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-propyl-4-piperidyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

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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 7.82 -81.99 3 4 2 41 295.471 3 ↓
Hi High (pH 8-9.5) 1.56 6.61 -39.5 2 4 1 40 294.463 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-piperidyl)methanone [(9aR)-1,3,4,5,7,8,9,9a-octahydr…

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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) 0.42 6.95 -87.62 3 4 2 41 253.39 1 ↓
Hi High (pH 8-9.5) 0.42 5.21 -45.13 2 4 1 40 252.382 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-piperidyl)methanone [(9aS)-1,3,4,5,7,8,9,9a-octahydr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.42 6.37 -94.01 3 4 2 41 253.39 1 ↓
Hi High (pH 8-9.5) 0.42 4.09 -46.69 2 4 1 40 252.382 1 ↓

Parameters Provided:

ring.id = 313843
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 = 313843 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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