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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-(1-methylpyrazol-4-yl)et (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) -0.34 3.87 -92.67 4 5 2 53 265.405 3 ↓
Hi High (pH 8-9.5) -0.34 1.9 -5.27 2 5 0 50 263.389 3 ↓
Hi High (pH 8-9.5) -0.34 2.29 -47.91 3 5 1 52 264.397 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-(1-methylpyrazol-4-yl)et (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) -0.34 3.82 -105.62 4 5 2 53 265.405 3 ↓
Hi High (pH 8-9.5) -0.34 2.26 -51.59 3 5 1 52 264.397 3 ↓
Hi High (pH 8-9.5) -0.34 2.04 -6.49 2 5 0 50 263.389 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-(1-methylpyrazol-4-yl (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) 0.06 3.87 -93.41 4 5 2 53 279.432 3 ↓
Hi High (pH 8-9.5) 0.06 2.29 -47.39 3 5 1 52 278.424 3 ↓
Hi High (pH 8-9.5) 0.06 2.03 -6.26 2 5 0 50 277.416 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-(1-methylpyrazol-4-yl (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) 0.06 4.8 -94.17 4 5 2 53 279.432 3 ↓
Hi High (pH 8-9.5) 0.06 2.33 -5.14 2 5 0 50 277.416 3 ↓
Hi High (pH 8-9.5) 0.06 2.82 -48.51 3 5 1 52 278.424 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-(1-methylpyrazol-4-yl (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) 0.06 4.73 -90.34 4 5 2 53 279.432 3 ↓
Hi High (pH 8-9.5) 0.06 2.91 -4.09 2 5 0 50 277.416 3 ↓
Hi High (pH 8-9.5) 0.06 3.14 -45.68 3 5 1 52 278.424 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-(1-methylpyrazol-4-yl (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) 0.06 4.8 -93.31 4 5 2 53 279.432 3 ↓
Hi High (pH 8-9.5) 0.06 3.24 -39.92 3 5 1 52 278.424 3 ↓
Hi High (pH 8-9.5) 0.06 2.98 -4.93 2 5 0 50 277.416 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-(1-methylpyrazol-4-yl (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) 0.60 4.67 -93.19 4 5 2 53 293.459 4 ↓
Hi High (pH 8-9.5) 0.60 3.09 -46.96 3 5 1 52 292.451 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-(1-methylpyrazol-4-yl (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) 0.60 5.19 -104.73 4 5 2 53 293.459 4 ↓
Hi High (pH 8-9.5) 0.60 3.98 -46.02 3 5 1 52 292.451 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-(1-methylpyrazol-4-yl (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) 0.60 5.58 -90.86 4 5 2 53 293.459 4 ↓
Hi High (pH 8-9.5) 0.60 4.03 -45.13 3 5 1 52 292.451 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-(1-methylpyrazol-4-yl (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) 0.60 5.67 -93.53 4 5 2 53 293.459 4 ↓
Hi High (pH 8-9.5) 0.60 4.1 -39.31 3 5 1 52 292.451 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.50 5.08 -72.9 4 5 2 53 265.405 2 ↓
Hi High (pH 8-9.5) 0.50 3.38 -6.86 2 5 0 50 263.389 2 ↓
Mid Mid (pH 6-8) 0.50 4.95 -35.2 3 5 1 52 264.397 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N,2,5-trimethyl-pyrazol 4-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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 5.69 -71.87 3 5 2 39 279.432 3 ↓
Hi High (pH 8-9.5) 0.87 3.99 -6.87 1 5 0 36 277.416 3 ↓
Hi High (pH 8-9.5) 0.87 4.12 -26.28 2 5 1 38 278.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-ethyl-2,5-dimethyl-py 4-[[(9aR)-1,3,4,5,7,8,9,9a-octah…

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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) 1.25 6.55 -34.69 2 5 1 38 292.451 4 ↓
Hi High (pH 8-9.5) 1.25 4.99 -6.69 1 5 0 36 291.443 4 ↓
Mid Mid (pH 6-8) 1.25 6.68 -71.76 3 5 2 39 293.459 4 ↓

Parameters Provided:

ring.id = 312607
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 = 312607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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