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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]methyl]furan-2-carboxylic 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) 1.05 6.98 -57.15 1 5 0 61 264.325 3 ↓
Hi High (pH 8-9.5) 1.05 5.42 -54.58 0 5 -1 60 263.317 3 ↓
Lo Low (pH 4.5-6) 1.05 8.94 -87.23 2 5 1 62 265.333 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]-5-methyl-furan-2-carbox 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) 1.27 7.91 -70.89 1 5 0 61 278.352 3 ↓
Hi High (pH 8-9.5) 1.27 6.34 -50.77 0 5 -1 60 277.344 3 ↓
Lo Low (pH 4.5-6) 1.27 9.85 -127.45 2 5 1 62 279.36 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]-N-methyl-me 1-[3-[[(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) 1.04 6.18 -93.98 3 4 2 37 265.401 4 ↓
Hi High (pH 8-9.5) 1.04 4.61 -36.3 2 4 1 36 264.393 4 ↓
Lo Low (pH 4.5-6) 1.04 8.31 -202.84 4 4 3 39 266.409 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]methyl]etha N-[[3-[[(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) 1.41 7.04 -93.11 3 4 2 37 279.428 5 ↓
Hi High (pH 8-9.5) 1.41 5.47 -35.21 2 4 1 36 278.42 5 ↓
Lo Low (pH 4.5-6) 1.41 9.16 -203.2 4 4 3 39 280.436 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]methyl]prop N-[[3-[[(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) 1.92 7.79 -94.52 3 4 2 37 293.455 6 ↓
Hi High (pH 8-9.5) 1.92 6.22 -35.71 2 4 1 36 292.447 6 ↓
Lo Low (pH 4.5-6) 1.92 9.92 -206.56 4 4 3 39 294.463 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-[[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-furyl]methyl]prop N-[[3-[[(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) 1.71 7.57 -92.55 3 4 2 37 293.455 5 ↓
Hi High (pH 8-9.5) 1.71 5.99 -33.27 2 4 1 36 292.447 5 ↓
Lo Low (pH 4.5-6) 1.71 9.69 -204.37 4 4 3 39 294.463 5 ↓

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]methyl]-2-furyl]methanamine [3-[[(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) 0.66 4.3 -99.63 4 4 2 48 251.374 3 ↓
Hi High (pH 8-9.5) 0.66 2.74 -41.52 3 4 1 47 250.366 3 ↓
Lo Low (pH 4.5-6) 0.66 6.44 -209.2 5 4 3 50 252.382 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]-5-methyl-2-furyl]-N- 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) 1.26 7.08 -77.76 3 4 2 37 279.428 4 ↓
Hi High (pH 8-9.5) 1.26 5.51 -38.31 2 4 1 36 278.42 4 ↓
Lo Low (pH 4.5-6) 1.26 9.02 -171.6 4 4 3 39 280.436 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]-5-methyl-2-furyl]me 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) 1.64 7.89 -77.31 3 4 2 37 293.455 5 ↓
Hi High (pH 8-9.5) 1.64 6.33 -37.44 2 4 1 36 292.447 5 ↓
Lo Low (pH 4.5-6) 1.64 9.79 -171.97 4 4 3 39 294.463 5 ↓

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]-5-methyl-2-furyl]metha [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) 0.88 5.2 -82.85 4 4 2 48 265.401 3 ↓
Hi High (pH 8-9.5) 0.88 3.64 -43.86 3 4 1 47 264.393 3 ↓
Lo Low (pH 4.5-6) 0.88 7.15 -175.82 5 4 3 50 266.409 3 ↓

Parameters Provided:

ring.id = 313244
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 = 313244 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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