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Analogs

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Popular Name: (2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidine-2-carbox (2R)-1-[(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) -1.03 8.39 -74.81 1 6 0 68 281.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidine-2-carbox (2R)-1-[(9aS)-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) -1.03 7.63 -60.34 1 6 0 68 281.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-hydroxy-pyrrol (2R,4R)-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) -1.95 5 -77.61 2 7 0 88 297.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-hydroxy-pyrrol (2R,4R)-1-[(9aS)-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) -1.95 4.24 -63.19 2 7 0 88 297.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-hydroxy-pyrrol (2S,4R)-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) -1.95 5.67 -81.19 2 7 0 88 297.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-4-hydroxy-pyrrol (2S,4R)-1-[(9aS)-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) -1.95 4.53 -81.91 2 7 0 88 297.355 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidine-2-carbox (2S)-1-[(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) -1.03 8.62 -79.76 1 6 0 68 281.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidine-2-carbox (2S)-1-[(9aS)-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) -1.03 7.92 -79.18 1 6 0 68 281.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3-methyl-pyrrolidin (3S)-1-[(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) 0.78 7.86 -52.42 1 6 0 68 295.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]-3-methyl-pyrrolidin (3R)-1-[(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) 0.78 8.04 -71.72 1 6 0 68 295.383 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidine-3-carbox (3S)-1-[(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) 0.54 7.99 -66.44 1 6 0 68 281.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidine-3-carbox (3S)-1-[(9aS)-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) 0.54 7.42 -67.63 1 6 0 68 281.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl]a 2-[(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) 0.70 9.64 -74.14 1 6 0 68 295.383 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2R)-1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl]pyrrolidin-2-yl]a 2-[(2R)-1-[(9aS)-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) 0.70 9.15 -65.24 1 6 0 68 295.383 2 ↓

Parameters Provided:

ring.id = 313995
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 = 313995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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