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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: (2R)-5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-5-[(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) 1.80 6.58 -34.8 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 1.80 5.02 -7.85 1 4 0 42 290.455 6 ↓
Mid Mid (pH 6-8) 1.80 6.97 -42.01 2 4 1 43 291.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-5-[(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) 1.80 6.55 -33.1 2 4 1 43 291.463 6 ↓
Hi High (pH 8-9.5) 1.80 4.98 -5.4 1 4 0 42 290.455 6 ↓
Mid Mid (pH 6-8) 1.80 7.68 -84.4 3 4 2 48 292.471 6 ↓

Analogs

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Popular Name: N-[(4S)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]cyclopropanamine N-[(4S)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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 8.24 -83.32 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 1.92 6.69 -34.65 2 3 1 23 266.453 6 ↓
Mid Mid (pH 6-8) 1.92 8.25 -95.26 3 3 2 24 267.461 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]cyclopropanamine N-[(4R)-4-[(9aR)-1,3,4,5,7,8,9,9…

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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 8.19 -81.47 3 3 2 24 267.461 6 ↓
Hi High (pH 8-9.5) 1.92 6.63 -34.54 2 3 1 23 266.453 6 ↓
Mid Mid (pH 6-8) 1.92 8.18 -95.65 3 3 2 24 267.461 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]butyl]cyclopropanamine N-[4-[(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) 1.59 7.51 -75.51 3 3 2 24 253.434 6 ↓
Hi High (pH 8-9.5) 1.59 5.95 -35.61 2 3 1 23 252.426 6 ↓
Mid Mid (pH 6-8) 1.59 7.9 -92.98 3 3 2 24 253.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]butyl]cyclopropanamine N-[4-[(9aS)-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) 1.59 7.17 -75.55 3 3 2 24 253.434 6 ↓
Hi High (pH 8-9.5) 1.59 5 -35.84 2 3 1 23 252.426 6 ↓
Mid Mid (pH 6-8) 1.59 6.96 -92.62 3 3 2 24 253.434 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2R)-5-[(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) 1.39 4.94 -71.93 4 4 2 45 297.487 7 ↓
Hi High (pH 8-9.5) 1.39 3.38 -31.67 3 4 1 43 296.479 7 ↓
Mid Mid (pH 6-8) 1.39 5.34 -89.06 4 4 2 45 297.487 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-5-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-(cyclopropylamino)-2-met (2S)-5-[(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) 1.39 4.97 -71.98 4 4 2 45 297.487 7 ↓
Hi High (pH 8-9.5) 1.39 3.41 -31.5 3 4 1 43 296.479 7 ↓
Mid Mid (pH 6-8) 1.39 5.37 -89.1 4 4 2 45 297.487 7 ↓

Parameters Provided:

ring.id = 313497
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 = 313497 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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