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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: [3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyrazin-2-yl]methanamine [3-[(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) 0.43 4.62 -95.87 4 5 2 61 249.362 2 ↓
Hi High (pH 8-9.5) 0.43 2.64 -6.1 2 5 0 58 247.346 2 ↓
Hi High (pH 8-9.5) 0.43 4.29 -32.49 3 5 1 59 248.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyrazine-2-carboxamidine 3-[(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) -0.37 4.54 -82.7 5 6 2 85 262.361 2 ↓
Hi High (pH 8-9.5) -0.37 3.72 -5.92 3 6 0 82 260.345 2 ↓
Mid Mid (pH 6-8) -0.37 5.29 -30.83 4 6 1 83 261.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyrazine-2-carbothioamide 3-[(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) 1.05 5.88 -31.72 3 5 1 59 278.405 2 ↓
Hi High (pH 8-9.5) 1.05 4.32 -9.1 2 5 0 58 277.397 2 ↓

Analogs

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Popular Name: (9aR)-2-(6-chloropyrazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-(6-chloropyrazin-2-yl)-1…

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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 6.96 -38.82 1 4 1 33 253.757 1 ↓
Hi High (pH 8-9.5) 1.81 5.37 -4.74 0 4 0 32 252.749 1 ↓

Analogs

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Popular Name: (9aR)-2-(3-chloropyrazin-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (9aR)-2-(3-chloropyrazin-2-yl)-1…

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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 6.99 -34.17 1 4 1 33 253.757 1 ↓
Hi High (pH 8-9.5) 1.81 5.42 -5.61 0 4 0 32 252.749 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pyrazine-2-carboxylic 3-[(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) 0.82 7.47 -59.86 1 6 0 74 262.313 2 ↓
Hi High (pH 8-9.5) 0.82 5.88 -52.46 0 6 -1 72 261.305 2 ↓

Parameters Provided:

ring.id = 312575
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 = 312575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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