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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-[3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propoxy]aniline 2-[3-[(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) 2.28 6.49 -32.52 3 4 1 43 290.431 5 ↓
Hi High (pH 8-9.5) 2.28 4.93 -4.38 2 4 0 42 289.423 5 ↓
Lo Low (pH 4.5-6) 2.28 8.42 -107.6 4 4 2 44 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propoxy]aniline 4-[3-[(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) 1.92 6.37 -32.65 3 4 1 43 290.431 5 ↓
Hi High (pH 8-9.5) 1.92 4.8 -4.96 2 4 0 42 289.423 5 ↓
Lo Low (pH 4.5-6) 1.92 8.29 -106.81 4 4 2 44 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]propoxy]aniline 3-[3-[(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) 1.90 6.37 -32.94 3 4 1 43 290.431 5 ↓
Hi High (pH 8-9.5) 1.90 4.81 -5.12 2 4 0 42 289.423 5 ↓
Lo Low (pH 4.5-6) 1.90 8.3 -107.25 4 4 2 44 291.439 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.67 9.73 -32.34 1 3 1 17 303.47 5 ↓
Hi High (pH 8-9.5) 3.67 8.16 -4.53 0 3 0 16 302.462 5 ↓
Lo Low (pH 4.5-6) 3.67 11.65 -107.01 2 3 2 18 304.478 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.25 9.25 -32.21 1 3 1 17 289.443 5 ↓
Hi High (pH 8-9.5) 3.25 7.69 -4.23 0 3 0 16 288.435 5 ↓
Lo Low (pH 4.5-6) 3.25 11.17 -107.41 2 3 2 18 290.451 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.90 7.78 -33.49 1 4 1 26 305.442 6 ↓
Hi High (pH 8-9.5) 2.90 6.22 -5.15 0 4 0 25 304.434 6 ↓
Lo Low (pH 4.5-6) 2.90 9.7 -108.96 2 4 2 27 306.45 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.50 9.02 -31.88 1 3 1 17 309.861 5 ↓
Hi High (pH 8-9.5) 3.50 7.45 -3.79 0 3 0 16 308.853 5 ↓
Lo Low (pH 4.5-6) 3.50 10.94 -107.33 2 3 2 18 310.869 5 ↓

Parameters Provided:

ring.id = 312587
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 = 312587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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