UCSF
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Analogs

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Popular Name: (3R,8aR)-3-(3-ethoxy-2-hydroxy-phenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3R,8aR)-3-(3-ethoxy-2-hydroxy-p…

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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) 1.69 1.29 -7.92 2 5 0 62 276.336 3 ↓
Mid Mid (pH 6-8) 1.88 0.89 -31.11 2 5 0 69 276.336 3 ↓
Mid Mid (pH 6-8) 1.69 3.5 -37.43 3 5 1 63 277.344 3 ↓

Analogs

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Popular Name: (3S,8aR)-3-(3-ethoxy-2-hydroxy-phenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3S,8aR)-3-(3-ethoxy-2-hydroxy-p…

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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) 1.69 2.02 -8.02 2 5 0 62 276.336 3 ↓
Mid Mid (pH 6-8) 1.69 3.91 -35.72 3 5 1 63 277.344 3 ↓
Mid Mid (pH 6-8) 1.88 2.01 -34.79 2 5 0 69 276.336 3 ↓

Analogs

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Popular Name: (3R,8aS)-3-(3-ethoxy-2-hydroxy-phenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3R,8aS)-3-(3-ethoxy-2-hydroxy-p…

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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) 1.69 2.01 -8.81 2 5 0 62 276.336 3 ↓
Mid Mid (pH 6-8) 1.88 1.83 -38.49 2 5 0 69 276.336 3 ↓
Mid Mid (pH 6-8) 1.69 4.03 -43.57 3 5 1 63 277.344 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8aS)-3-(3-ethoxy-2-hydroxy-phenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3S,8aS)-3-(3-ethoxy-2-hydroxy-p…

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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) 1.69 1.05 -7.55 2 5 0 62 276.336 3 ↓
Mid Mid (pH 6-8) 1.88 0.66 -27.38 2 5 0 69 276.336 3 ↓
Mid Mid (pH 6-8) 1.69 3.3 -35.43 3 5 1 63 277.344 3 ↓

Analogs

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Popular Name: (3R,8aR)-3-(2,3,4-trimethoxyphenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3R,8aR)-3-(2,3,4-trimethoxyphen…

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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) 1.60 2.25 -8.06 1 6 0 60 306.362 4 ↓
Mid Mid (pH 6-8) 1.79 1.83 -27.44 1 6 0 68 306.362 4 ↓
Mid Mid (pH 6-8) 1.60 4.47 -37.27 2 6 1 61 307.37 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8aR)-3-(2,3,4-trimethoxyphenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3S,8aR)-3-(2,3,4-trimethoxyphen…

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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) 1.60 3.13 -9.35 1 6 0 60 306.362 4 ↓
Mid Mid (pH 6-8) 1.79 3.01 -39.15 1 6 0 68 306.362 4 ↓
Mid Mid (pH 6-8) 1.60 4.72 -43.28 2 6 1 61 307.37 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8aS)-3-(2,3,4-trimethoxyphenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3R,8aS)-3-(2,3,4-trimethoxyphen…

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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) 1.60 3.23 -8.9 1 6 0 60 306.362 4 ↓
Mid Mid (pH 6-8) 1.79 2.67 -40.71 1 6 0 68 306.362 4 ↓
Mid Mid (pH 6-8) 1.60 5.03 -38.18 2 6 1 61 307.37 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8aS)-3-(2,3,4-trimethoxyphenyl)-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-1-one (3S,8aS)-3-(2,3,4-trimethoxyphen…

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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) 1.60 2.98 -11.2 1 6 0 60 306.362 4 ↓
Mid Mid (pH 6-8) 1.79 3.35 -38.21 1 6 0 68 306.362 4 ↓
Mid Mid (pH 6-8) 1.60 5.18 -44.92 2 6 1 61 307.37 4 ↓

Analogs

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Popular Name: 3-[(3R,8aR)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-3-yl]benzonitrile 3-[(3R,8aR)-1-oxo-3,5,6,7,8,8a-h…

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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) 1.50 3.13 -9.17 1 4 0 56 241.294 1 ↓
Lo Low (pH 4.5-6) 1.50 5.36 -46.39 2 4 1 57 242.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S,8aR)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-3-yl]benzonitrile 3-[(3S,8aR)-1-oxo-3,5,6,7,8,8a-h…

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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) 1.50 3.77 -11.88 1 4 0 56 241.294 1 ↓
Lo Low (pH 4.5-6) 1.50 5.92 -46.78 2 4 1 57 242.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R,8aS)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-3-yl]benzonitrile 3-[(3R,8aS)-1-oxo-3,5,6,7,8,8a-h…

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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) 1.50 3.73 -8.87 1 4 0 56 241.294 1 ↓
Lo Low (pH 4.5-6) 1.50 5.9 -49.47 2 4 1 57 242.302 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S,8aS)-1-oxo-3,5,6,7,8,8a-hexahydro-2H-imidazo[1,5-a]pyridin-3-yl]benzonitrile 3-[(3S,8aS)-1-oxo-3,5,6,7,8,8a-h…

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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) 1.50 3.11 -12.42 1 4 0 56 241.294 1 ↓
Lo Low (pH 4.5-6) 1.50 5.33 -50.19 2 4 1 57 242.302 1 ↓

Parameters Provided:

ring.id = 333869
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 = 333869 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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