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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: (1S)-N-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]-1-[(2S)-tetrahydr (1S)-N-[2-[(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) 1.38 6.3 -84.27 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.38 3.48 -3.07 1 4 0 28 281.444 5 ↓
Hi High (pH 8-9.5) 1.38 4.74 -36.42 2 4 1 32 282.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]-1-[(2S)-tetrahydr (1R)-N-[2-[(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) 1.38 6 -82.19 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.38 3.25 -2.7 1 4 0 28 281.444 5 ↓
Hi High (pH 8-9.5) 1.38 4.44 -35.66 2 4 1 32 282.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]-1-[(2R)-tetrahydr (1S)-N-[2-[(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) 1.38 6.03 -82.67 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.38 4.48 -35.8 2 4 1 32 282.452 5 ↓
Hi High (pH 8-9.5) 1.38 3.24 -3.24 1 4 0 28 281.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethyl]-1-[(2R)-tetrahydr (1R)-N-[2-[(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) 1.38 6.26 -83.24 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.38 4.7 -36.05 2 4 1 32 282.452 5 ↓
Hi High (pH 8-9.5) 1.38 3.81 -2.07 1 4 0 28 281.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 5.57 -83.27 3 4 2 34 269.433 5 ↓
Hi High (pH 8-9.5) 0.70 4.02 -37.06 2 4 1 32 268.425 5 ↓
Hi High (pH 8-9.5) 0.70 2.59 -3.68 1 4 0 28 267.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[[(2S)-tetrahydrofuran-2-yl]m 2-[(9aS)-1,3,4,5,7,8,9,9a-octahy…

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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 5.24 -84.03 3 4 2 34 269.433 5 ↓
Hi High (pH 8-9.5) 0.70 3.07 -37.46 2 4 1 32 268.425 5 ↓
Hi High (pH 8-9.5) 0.70 1.64 -3.4 1 4 0 28 267.417 5 ↓

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]-N-[[(2S)-tetrahydrofuran-2 (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) 1.03 6.56 -89.35 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.03 5.01 -35.11 2 4 1 32 282.452 5 ↓
Hi High (pH 8-9.5) 1.03 3.61 -3.08 1 4 0 28 281.444 5 ↓

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]-N-[[(2S)-tetrahydrofuran-2 (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) 1.03 6.56 -84.83 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.03 5 -35.26 2 4 1 32 282.452 5 ↓
Hi High (pH 8-9.5) 1.03 3.22 -3.6 1 4 0 28 281.444 5 ↓

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]-N-[[(2R)-tetrahydrofuran-2 (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) 1.03 6.57 -86.51 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.03 5.02 -35.56 2 4 1 32 282.452 5 ↓
Hi High (pH 8-9.5) 1.03 3.7 -2.78 1 4 0 28 281.444 5 ↓

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]-N-[[(2R)-tetrahydrofuran-2 (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) 1.03 6.57 -86.75 3 4 2 34 283.46 5 ↓
Hi High (pH 8-9.5) 1.03 5.01 -34.98 2 4 1 32 282.452 5 ↓
Hi High (pH 8-9.5) 1.03 3.32 -2.66 1 4 0 28 281.444 5 ↓

Parameters Provided:

ring.id = 313749
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 = 313749 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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