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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1S)-1-(4-isoquinolyl)-1-(2-thienyl)ethanol (1S)-1-(4-isoquinolyl)-1-(2-thie…

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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) 2.67 5.64 -6.42 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 2.67 6.1 -35.01 2 2 1 34 256.35 2 ↓

Analogs

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Popular Name: (1R)-1-(4-isoquinolyl)-1-(2-thienyl)ethanol (1R)-1-(4-isoquinolyl)-1-(2-thie…

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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) 2.67 5.64 -6.45 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 2.67 6.1 -34.99 2 2 1 34 256.35 2 ↓

Analogs

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Popular Name: (S)-(5-bromo-2-thienyl)-(4-isoquinolyl)methanol (S)-(5-bromo-2-thienyl)-(4-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) 3.78 5.93 -6.86 1 2 0 33 320.211 2 ↓
Lo Low (pH 4.5-6) 3.78 6.4 -35.83 2 2 1 34 321.219 2 ↓

Analogs

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Popular Name: (R)-(5-bromo-2-thienyl)-(4-isoquinolyl)methanol (R)-(5-bromo-2-thienyl)-(4-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) 3.78 5.95 -6.92 1 2 0 33 320.211 2 ↓
Lo Low (pH 4.5-6) 3.78 6.41 -35.87 2 2 1 34 321.219 2 ↓

Analogs

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Popular Name: (S)-4-isoquinolyl(2-thienyl)methanol (S)-4-isoquinolyl(2-thienyl)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) 2.85 5.2 -7.22 1 2 0 33 241.315 2 ↓
Lo Low (pH 4.5-6) 2.85 5.67 -34.42 2 2 1 34 242.323 2 ↓

Analogs

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Popular Name: (R)-4-isoquinolyl(2-thienyl)methanol (R)-4-isoquinolyl(2-thienyl)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) 2.85 5.22 -7.21 1 2 0 33 241.315 2 ↓
Lo Low (pH 4.5-6) 2.85 5.68 -34.4 2 2 1 34 242.323 2 ↓

Analogs

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Popular Name: (R)-4-isoquinolyl-(3-methyl-2-thienyl)methanol (R)-4-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) 3.23 6.1 -6.56 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.23 6.57 -34.85 2 2 1 34 256.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-4-isoquinolyl-(3-methyl-2-thienyl)methanol (S)-4-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) 3.23 5.57 -7.62 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.23 6.04 -34.44 2 2 1 34 256.35 2 ↓

Analogs

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Popular Name: (R)-4-isoquinolyl-(5-methyl-2-thienyl)methanol (R)-4-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) 3.07 6.05 -7.43 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.07 6.51 -34.42 2 2 1 34 256.35 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-4-isoquinolyl-(5-methyl-2-thienyl)methanol (S)-4-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) 3.07 6.03 -7.42 1 2 0 33 255.342 2 ↓
Lo Low (pH 4.5-6) 3.07 6.5 -34.41 2 2 1 34 256.35 2 ↓

Analogs

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Popular Name: (1R)-1-(4-isoquinolyl)-1-(3-methyl-2-thienyl)ethanol (1R)-1-(4-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) 3.05 6.19 -6.18 1 2 0 33 269.369 2 ↓
Lo Low (pH 4.5-6) 3.05 6.65 -36.08 2 2 1 34 270.377 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-isoquinolyl)-1-(3-methyl-2-thienyl)ethanol (1S)-1-(4-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) 3.05 5.94 -6.27 1 2 0 33 269.369 2 ↓
Lo Low (pH 4.5-6) 3.05 6.4 -34.51 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 = 332982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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