UCSF
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Analogs

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Popular Name: (S)-(5-bromo-2-thienyl)-(5-isoquinolyl)methanol (S)-(5-bromo-2-thienyl)-(5-isoqu…

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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) 3.75 5.95 -6.71 1 2 0 33 320.211 2 ↓
Lo Low (pH 4.5-6) 3.75 6.41 -38.15 2 2 1 34 321.219 2 ↓

Analogs

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Popular Name: (R)-(5-bromo-2-thienyl)-(5-isoquinolyl)methanol (R)-(5-bromo-2-thienyl)-(5-isoqu…

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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) 3.75 5.97 -6.8 1 2 0 33 320.211 2 ↓
Lo Low (pH 4.5-6) 3.75 6.44 -37.91 2 2 1 34 321.219 2 ↓

Analogs

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Popular Name: (R)-5-isoquinolyl-(3-methyl-2-thienyl)methanol (R)-5-isoquinolyl-(3-methyl-2-th…

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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) 3.20 6.13 -6.76 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.20 6.6 -35.17 2 2 1 34 256.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-5-isoquinolyl-(3-methyl-2-thienyl)methanol (S)-5-isoquinolyl-(3-methyl-2-th…

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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) 3.20 5.59 -7.27 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.20 6.06 -37.1 2 2 1 34 256.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-5-isoquinolyl-(5-methyl-2-thienyl)methanol (R)-5-isoquinolyl-(5-methyl-2-th…

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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) 3.04 6.07 -7.18 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.04 6.54 -36.51 2 2 1 34 256.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-5-isoquinolyl-(5-methyl-2-thienyl)methanol (S)-5-isoquinolyl-(5-methyl-2-th…

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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) 3.04 6.05 -7.19 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.04 6.52 -36.7 2 2 1 34 256.35 2 ↓

Analogs

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Popular Name: (S)-(5-chloro-2-thienyl)-(5-isoquinolyl)methanol (S)-(5-chloro-2-thienyl)-(5-isoq…

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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) 3.62 5.84 -6.69 1 2 0 33 275.76 2 ↓
Lo Low (pH 4.5-6) 3.62 6.31 -38.07 2 2 1 34 276.768 2 ↓

Analogs

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Popular Name: (R)-(5-chloro-2-thienyl)-(5-isoquinolyl)methanol (R)-(5-chloro-2-thienyl)-(5-isoq…

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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) 3.62 5.87 -6.72 1 2 0 33 275.76 2 ↓
Lo Low (pH 4.5-6) 3.62 6.34 -37.81 2 2 1 34 276.768 2 ↓

Analogs

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Popular Name: (R)-(5-ethyl-2-thienyl)-(5-isoquinolyl)methanol (R)-(5-ethyl-2-thienyl)-(5-isoqu…

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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) 3.62 6.86 -6.95 1 2 0 33 269.369 3 ↓
Lo Low (pH 4.5-6) 3.62 7.33 -36.42 2 2 1 34 270.377 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-(5-ethyl-2-thienyl)-(5-isoquinolyl)methanol (S)-(5-ethyl-2-thienyl)-(5-isoqu…

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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) 3.62 6.84 -6.95 1 2 0 33 269.369 3 ↓
Lo Low (pH 4.5-6) 3.62 7.31 -36.55 2 2 1 34 270.377 3 ↓

Analogs

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Popular Name: (1R)-1-(5-isoquinolyl)-1-(3-methyl-2-thienyl)ethanol (1R)-1-(5-isoquinolyl)-1-(3-meth…

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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) 3.02 6.22 -6.72 1 2 0 33 269.369 2 ↓
Lo Low (pH 4.5-6) 3.02 6.69 -34.65 2 2 1 34 270.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-isoquinolyl)-1-(3-methyl-2-thienyl)ethanol (1S)-1-(5-isoquinolyl)-1-(3-meth…

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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) 3.02 5.97 -6.23 1 2 0 33 269.369 2 ↓
Lo Low (pH 4.5-6) 3.02 6.44 -34.8 2 2 1 34 270.377 2 ↓

Parameters Provided:

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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 = 159777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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