UCSF
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Analogs

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Popular Name: (R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-methylimidazol-2-yl)methanol (R)-(5-chloro-2,3-dihydro-1,4-be…

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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) 1.33 4.3 -36.35 2 5 1 58 281.719 2 ↓
Mid Mid (pH 6-8) 1.33 3.71 -11.14 1 5 0 57 280.711 2 ↓

Analogs

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Popular Name: (S)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-methylimidazol-2-yl)methanol (S)-(5-chloro-2,3-dihydro-1,4-be…

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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) 1.33 4.31 -36.15 2 5 1 58 281.719 2 ↓
Mid Mid (pH 6-8) 1.33 3.69 -11.13 1 5 0 57 280.711 2 ↓

Analogs

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Popular Name: (R)-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-methylimidazol-2-yl)methanol (R)-(5-bromo-2,3-dihydro-1,4-ben…

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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) 1.46 4.43 -36.16 2 5 1 58 326.17 2 ↓
Mid Mid (pH 6-8) 1.46 3.83 -11.1 1 5 0 57 325.162 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-methylimidazol-2-yl)methanol (S)-(5-bromo-2,3-dihydro-1,4-ben…

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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) 1.46 4.43 -35.93 2 5 1 58 326.17 2 ↓
Mid Mid (pH 6-8) 1.46 3.81 -11.01 1 5 0 57 325.162 2 ↓

Analogs

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Popular Name: (R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-propylimidazol-2-yl)methanol (R)-(5-chloro-2,3-dihydro-1,4-be…

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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) 2.21 5.92 -35.5 2 5 1 58 309.773 4 ↓
Mid Mid (pH 6-8) 2.21 5.36 -10.2 1 5 0 57 308.765 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-propylimidazol-2-yl)methanol (S)-(5-chloro-2,3-dihydro-1,4-be…

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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) 2.21 5.69 -35.2 2 5 1 58 309.773 4 ↓
Mid Mid (pH 6-8) 2.21 5.15 -9.97 1 5 0 57 308.765 4 ↓

Analogs

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Popular Name: (R)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-ethylimidazol-2-yl)methanol (R)-(5-chloro-2,3-dihydro-1,4-be…

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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 5.16 -35.41 2 5 1 58 295.746 3 ↓
Mid Mid (pH 6-8) 1.71 4.61 -10.66 1 5 0 57 294.738 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-ethylimidazol-2-yl)methanol (S)-(5-chloro-2,3-dihydro-1,4-be…

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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 4.95 -35.21 2 5 1 58 295.746 3 ↓
Mid Mid (pH 6-8) 1.71 4.39 -10.47 1 5 0 57 294.738 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-propylimidazol-2-yl)methanol (R)-(5-bromo-2,3-dihydro-1,4-ben…

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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) 2.34 6.05 -35.23 2 5 1 58 354.224 4 ↓
Mid Mid (pH 6-8) 2.34 5.48 -10.13 1 5 0 57 353.216 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-propylimidazol-2-yl)methanol (S)-(5-bromo-2,3-dihydro-1,4-ben…

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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) 2.34 5.82 -34.98 2 5 1 58 354.224 4 ↓
Mid Mid (pH 6-8) 2.34 5.27 -9.92 1 5 0 57 353.216 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-ethylimidazol-2-yl)methanol (R)-(5-bromo-2,3-dihydro-1,4-ben…

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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) 1.84 5.29 -35.23 2 5 1 58 340.197 3 ↓
Mid Mid (pH 6-8) 1.84 4.73 -10.55 1 5 0 57 339.189 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(1-ethylimidazol-2-yl)methanol (S)-(5-bromo-2,3-dihydro-1,4-ben…

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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) 1.84 5.07 -34.98 2 5 1 58 340.197 3 ↓
Mid Mid (pH 6-8) 1.84 4.51 -10.39 1 5 0 57 339.189 3 ↓

Parameters Provided:

ring.id = 345493
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 = 345493 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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