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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: (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(3-thienyl)ethanamine (2S)-2-[(9aR)-1,3,4,5,7,8,9,9a-o…

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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) 0.87 5.19 -90.57 4 3 2 35 267.442 3 ↓
Hi High (pH 8-9.5) 0.87 3.61 -43.51 3 3 1 34 266.434 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.87 5.18 -99.77 4 3 2 35 267.442 3 ↓
Hi High (pH 8-9.5) 0.87 3.51 -45.92 3 3 1 34 266.434 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-thienyl)butan-2-am (1R,2S)-1-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.81 6.38 -88.29 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 1.81 4.82 -40.96 3 3 1 34 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.81 6.38 -98.73 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 1.81 4.81 -43.02 3 3 1 34 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.81 7 -88.43 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 1.81 5.43 -40.78 3 3 1 34 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1-(3-thienyl)butan-2-am (1S,2R)-1-[(9aR)-1,3,4,5,7,8,9,9…

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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) 1.81 7.11 -94.73 4 3 2 35 295.496 4 ↓
Hi High (pH 8-9.5) 1.81 5.55 -38.19 3 3 1 34 294.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.27 5.53 -88.16 4 3 2 35 281.469 3 ↓
Hi High (pH 8-9.5) 1.27 3.96 -41.45 3 3 1 34 280.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.27 5.44 -98.03 4 3 2 35 281.469 3 ↓
Hi High (pH 8-9.5) 1.27 4.66 -39.01 3 3 1 34 280.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.27 6.14 -88.11 4 3 2 35 281.469 3 ↓
Hi High (pH 8-9.5) 1.27 4.67 -41.19 3 3 1 34 280.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.27 6.29 -94.66 4 3 2 35 281.469 3 ↓
Hi High (pH 8-9.5) 1.27 4.73 -38.9 3 3 1 34 280.461 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.31 6.85 -109.88 4 3 2 35 295.496 3 ↓
Hi High (pH 8-9.5) 1.31 5.28 -50.65 3 3 1 34 294.488 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.31 7.61 -101.55 4 3 2 35 295.496 3 ↓
Hi High (pH 8-9.5) 1.31 6.03 -41.44 3 3 1 34 294.488 3 ↓

Parameters Provided:

ring.id = 312604
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 = 312604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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