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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: 4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]thiazol-2-amine 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) 1.07 4.14 -32.32 3 4 1 47 253.395 2 ↓
Hi High (pH 8-9.5) 1.07 2.57 -6.17 2 4 0 45 252.387 2 ↓
Mid Mid (pH 6-8) 1.07 4.59 -74.67 4 4 2 48 254.403 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]thiazole-2-carboxylic 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) 0.77 5.65 -63.42 1 5 0 61 281.381 3 ↓
Hi High (pH 8-9.5) 0.77 4.09 -50.73 0 5 -1 59 280.373 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]thiazol-2-yl]methanamin [4-[[(9aR)-1,3,4,5,7,8,9,9a-octa…

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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) 0.38 3.22 -86.52 4 4 2 48 268.43 3 ↓
Hi High (pH 8-9.5) 0.38 1.25 -5.2 2 4 0 45 266.414 3 ↓
Mid Mid (pH 6-8) 0.38 2.81 -32.2 3 4 1 47 267.422 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 0.75 5.09 -81.07 3 4 2 37 282.457 4 ↓
Hi High (pH 8-9.5) 0.75 2.08 -6.18 1 4 0 31 280.441 4 ↓
Hi High (pH 8-9.5) 0.75 3.65 -31.82 2 4 1 33 281.449 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]thiazol-2-yl]methyl] N-[[4-[[(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) 1.13 5.95 -80.16 3 4 2 37 296.484 5 ↓
Hi High (pH 8-9.5) 1.13 4.58 -31.56 2 4 1 33 295.476 5 ↓
Hi High (pH 8-9.5) 1.13 3.02 -6.02 1 4 0 31 294.468 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]thiazol-2-yl]methyl] N-[[4-[[(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) 1.63 6.71 -81.37 3 4 2 37 310.511 6 ↓
Hi High (pH 8-9.5) 1.63 5.35 -31.48 2 4 1 33 309.503 6 ↓
Hi High (pH 8-9.5) 1.63 5.14 -37.88 2 4 1 36 309.503 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]thiazol-2-yl]methyl] N-[[4-[[(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) 1.43 6.49 -78.79 3 4 2 37 310.511 5 ↓
Hi High (pH 8-9.5) 1.43 3.71 -5.77 1 4 0 31 308.495 5 ↓
Hi High (pH 8-9.5) 1.43 5.28 -31.36 2 4 1 33 309.503 5 ↓

Parameters Provided:

ring.id = 313113
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 = 313113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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