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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: 2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazole-5-carbal 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) 2.26 9.65 -42.7 1 4 1 38 292.428 3 ↓
Mid Mid (pH 6-8) 2.26 8.07 -8.97 0 4 0 36 291.42 3 ↓

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]-4-cyclopropyl-thiazole-5-carbal 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) 2.26 9.62 -42.41 1 4 1 38 292.428 3 ↓
Mid Mid (pH 6-8) 2.26 7.94 -9.03 0 4 0 36 291.42 3 ↓

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]-4-cyclopropyl-thiazole-5-carbox 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) 2.04 10.45 -76.36 1 5 0 61 307.419 3 ↓
Mid Mid (pH 6-8) 2.04 8.86 -54.29 0 5 -1 59 306.411 3 ↓
Lo Low (pH 4.5-6) 2.04 10.77 -90.07 2 5 1 62 308.427 3 ↓

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]-4-cyclopropyl-thiazole-5-carbox 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) 2.04 10.42 -75.77 1 5 0 61 307.419 3 ↓
Mid Mid (pH 6-8) 2.04 8.73 -54.4 0 5 -1 59 306.411 3 ↓
Lo Low (pH 4.5-6) 2.04 10.74 -89.39 2 5 1 62 308.427 3 ↓

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]-4-cyclopropyl-thiazol-5-yl]met [2-[(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) 1.66 7.93 -90.2 4 4 2 48 294.468 3 ↓
Hi High (pH 8-9.5) 1.66 5.96 -5.78 2 4 0 45 292.452 3 ↓
Mid Mid (pH 6-8) 1.66 7.54 -37.48 3 4 1 47 293.46 3 ↓

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]-4-cyclopropyl-thiazol-5-yl]met [2-[(9aS)-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) 1.66 7.91 -91.95 4 4 2 48 294.468 3 ↓
Hi High (pH 8-9.5) 1.66 5.83 -5.87 2 4 0 45 292.452 3 ↓
Mid Mid (pH 6-8) 1.66 7.51 -37.11 3 4 1 47 293.46 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-cyclopropyl-thiazol-5-yl]- 1-[2-[(9aR)-1,3,4,5,7,8,9,9a-oct…

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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) 2.03 9.77 -84.75 3 4 2 37 308.495 4 ↓
Hi High (pH 8-9.5) 2.03 6.76 -5.33 1 4 0 31 306.479 4 ↓
Mid Mid (pH 6-8) 2.03 8.2 -41.22 2 4 1 36 307.487 4 ↓

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]-4-cyclopropyl-thiazol-5-yl]met [2-[(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) 1.81 7.22 -39.53 2 4 1 41 294.444 3 ↓
Mid Mid (pH 6-8) 1.81 5.64 -7.92 1 4 0 40 293.436 3 ↓
Lo Low (pH 4.5-6) 1.81 7.56 -83.75 3 4 2 42 295.452 3 ↓

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]-4-cyclopropyl-thiazol-5-yl]met [2-[(9aS)-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) 1.81 7.2 -38.76 2 4 1 41 294.444 3 ↓
Mid Mid (pH 6-8) 1.81 5.51 -8.23 1 4 0 40 293.436 3 ↓
Lo Low (pH 4.5-6) 1.81 7.53 -82.87 3 4 2 42 295.452 3 ↓

Parameters Provided:

ring.id = 305155
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 = 305155 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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