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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-6-chloro-pyrimidin-5-amine 4-[(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) 1.22 6.69 -35.81 3 5 1 59 268.772 1 ↓
Hi High (pH 8-9.5) 1.22 5.11 -4.91 2 5 0 58 267.764 1 ↓

Analogs

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

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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) 1.79 8.03 -41.07 1 4 1 33 253.757 1 ↓
Hi High (pH 8-9.5) 1.79 6.44 -6.55 0 4 0 32 252.749 1 ↓

Analogs

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

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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) 1.70 9.31 -37.23 1 7 1 79 298.754 2 ↓
Hi High (pH 8-9.5) 1.70 7.72 -4.62 0 7 0 78 297.746 2 ↓

Analogs

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

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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) 2.23 8.66 -41.28 1 4 1 33 267.784 1 ↓
Hi High (pH 8-9.5) 2.23 7.08 -6.76 0 4 0 32 266.776 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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 8.66 -38.72 1 4 1 33 253.757 1 ↓
Hi High (pH 8-9.5) 1.81 7.09 -4.83 0 4 0 32 252.749 1 ↓

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]-6-chloro-pyrimidin-2-amine 4-[(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) 1.61 8.03 -38.96 3 5 1 59 268.772 1 ↓
Hi High (pH 8-9.5) 1.61 6.45 -5.57 2 5 0 58 267.764 1 ↓

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]-6-methyl-pyrimidin-2-amine 4-[(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) 1.03 8.23 -38.64 3 5 1 59 248.354 1 ↓
Hi High (pH 8-9.5) 1.03 6.65 -6.94 2 5 0 58 247.346 1 ↓
Mid Mid (pH 6-8) 1.03 8.56 -84.54 4 5 2 61 249.362 1 ↓

Parameters Provided:

ring.id = 313018
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 = 313018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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