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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: (3R,4R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-tetrahydropyran (3R,4R)-3-[(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) 1.15 5.72 -87.9 3 4 2 34 269.433 3 ↓
Hi High (pH 8-9.5) 1.15 3.43 -1.23 1 4 0 28 267.417 3 ↓
Hi High (pH 8-9.5) 1.15 4.98 -32 2 4 1 29 268.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-tetrahydropyran (3R,4S)-3-[(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) 1.15 5.3 -91.14 3 4 2 34 269.433 3 ↓
Hi High (pH 8-9.5) 1.15 3.65 -1.97 1 4 0 28 267.417 3 ↓
Hi High (pH 8-9.5) 1.15 5.21 -28.94 2 4 1 29 268.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-tetrahydropyran (3S,4R)-3-[(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) 1.15 5.22 -89.13 3 4 2 34 269.433 3 ↓
Hi High (pH 8-9.5) 1.15 2.54 -1.57 1 4 0 28 267.417 3 ↓
Hi High (pH 8-9.5) 1.15 4.11 -32.18 2 4 1 29 268.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-ethyl-tetrahydropyran (3S,4S)-3-[(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) 1.15 5.82 -90.85 3 4 2 34 269.433 3 ↓
Hi High (pH 8-9.5) 1.15 4.29 -29.72 2 4 1 29 268.425 3 ↓
Hi High (pH 8-9.5) 1.15 2.72 -2.01 1 4 0 28 267.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-tetrahydropyra (3R,4R)-3-[(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) 0.77 4.88 -89.04 3 4 2 34 255.406 2 ↓
Hi High (pH 8-9.5) 0.77 2.51 -1.48 1 4 0 28 253.39 2 ↓
Hi High (pH 8-9.5) 0.77 4.07 -32.05 2 4 1 29 254.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-tetrahydropyra (3R,4S)-3-[(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) 0.77 4.46 -91.96 3 4 2 34 255.406 2 ↓
Hi High (pH 8-9.5) 0.77 2.8 -2.14 1 4 0 28 253.39 2 ↓
Hi High (pH 8-9.5) 0.77 4.36 -29.01 2 4 1 29 254.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-tetrahydropyra (3S,4R)-3-[(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) 0.77 4.38 -90.05 3 4 2 34 255.406 2 ↓
Hi High (pH 8-9.5) 0.77 3.18 -32.19 2 4 1 29 254.398 2 ↓
Hi High (pH 8-9.5) 0.77 1.6 -1.73 1 4 0 28 253.39 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-methyl-tetrahydropyra (3S,4S)-3-[(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) 0.77 4.99 -91.79 3 4 2 34 255.406 2 ↓
Hi High (pH 8-9.5) 0.77 1.8 -2.24 1 4 0 28 253.39 2 ↓
Hi High (pH 8-9.5) 0.77 3.37 -29.75 2 4 1 29 254.398 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]tetrahydropyran-4-amine (3S,4S)-3-[(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) -0.14 1.81 -43.75 3 4 1 43 240.371 1 ↓
Hi High (pH 8-9.5) -0.14 1.27 -1.92 2 4 0 42 239.363 1 ↓
Mid Mid (pH 6-8) -0.14 3.39 -97.88 4 4 2 45 241.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]tetrahydropyran-4-amine (3S,4S)-3-[(9aS)-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) -0.14 0.85 -43.05 3 4 1 43 240.371 1 ↓
Hi High (pH 8-9.5) -0.14 0.4 -1.88 2 4 0 42 239.363 1 ↓
Mid Mid (pH 6-8) -0.14 3.02 -93.02 4 4 2 45 241.379 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-tetrahydropyra (3R,4R)-3-[(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) 1.65 6.48 -89.35 3 4 2 34 283.46 4 ↓
Hi High (pH 8-9.5) 1.65 5.73 -32.08 2 4 1 29 282.452 4 ↓
Hi High (pH 8-9.5) 1.65 4.18 -1.15 1 4 0 28 281.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-tetrahydropyra (3R,4S)-3-[(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) 1.65 6.07 -92.7 3 4 2 34 283.46 4 ↓
Hi High (pH 8-9.5) 1.65 4.42 -1.86 1 4 0 28 281.444 4 ↓
Hi High (pH 8-9.5) 1.65 4.51 -36.18 2 4 1 32 282.452 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-tetrahydropyra (3S,4R)-3-[(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) 1.65 5.98 -90.54 3 4 2 34 283.46 4 ↓
Hi High (pH 8-9.5) 1.65 4.87 -32.21 2 4 1 29 282.452 4 ↓
Hi High (pH 8-9.5) 1.65 3.29 -1.5 1 4 0 28 281.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-propyl-tetrahydropyra (3S,4S)-3-[(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) 1.65 6.59 -92.33 3 4 2 34 283.46 4 ↓
Hi High (pH 8-9.5) 1.65 5.04 -29.85 2 4 1 29 282.452 4 ↓
Hi High (pH 8-9.5) 1.65 3.48 -1.82 1 4 0 28 281.444 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]tetrahydropyran-4-ol (3R,4S)-3-[(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) 0.35 2.47 -30.84 2 4 1 37 241.355 1 ↓
Mid Mid (pH 6-8) 0.35 2.11 -32.06 2 4 1 37 241.355 1 ↓
Lo Low (pH 4.5-6) 0.35 4.01 -100.27 3 4 2 38 242.363 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4S)-3-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]tetrahydropyran-4-ol (3R,4S)-3-[(9aS)-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) 0.35 1.48 -29.83 2 4 1 37 241.355 1 ↓
Mid Mid (pH 6-8) 0.35 1.76 -30.43 2 4 1 37 241.355 1 ↓
Lo Low (pH 4.5-6) 0.35 3.68 -100.96 3 4 2 38 242.363 1 ↓

Parameters Provided:

ring.id = 312921
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 = 312921 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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