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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (1R)-2-(2-chloro-4-fluoro-phenyl)-1-(5-isoquinolyl)ethanol (1R)-2-(2-chloro-4-fluoro-phenyl…

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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) 3.76 7.27 -9.2 1 2 0 33 301.748 3 ↓
Lo Low (pH 4.5-6) 3.76 7.74 -37.01 2 2 1 34 302.756 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-chloro-4-fluoro-phenyl)-1-(5-isoquinolyl)ethanol (1S)-2-(2-chloro-4-fluoro-phenyl…

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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) 3.76 7.81 -7.55 1 2 0 33 301.748 3 ↓
Lo Low (pH 4.5-6) 3.76 8.28 -40.74 2 2 1 34 302.756 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(2-chloro-4-fluoro-phenyl)-1-(5-isoquinolyl)ethanamine (1R)-2-(2-chloro-4-fluoro-phenyl…

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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) 2.06 7.71 -56.62 3 2 1 41 301.772 3 ↓
Hi High (pH 8-9.5) 2.06 7.42 -7.33 2 2 0 39 300.764 3 ↓
Lo Low (pH 4.5-6) 2.06 8.17 -101.31 4 2 2 42 302.78 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-(2-chloro-4-fluoro-phenyl)-1-(5-isoquinolyl)ethanamine (1S)-2-(2-chloro-4-fluoro-phenyl…

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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) 2.06 8.1 -46.6 3 2 1 41 301.772 3 ↓
Hi High (pH 8-9.5) 2.06 7.8 -6.18 2 2 0 39 300.764 3 ↓
Lo Low (pH 4.5-6) 2.06 8.57 -98.52 4 2 2 42 302.78 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-isoquinolyl)-2-phenyl-propan-1-ol (1S,2S)-1-(5-isoquinolyl)-2-phen…

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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) 3.79 7.01 -7.23 1 2 0 33 263.34 3 ↓
Mid Mid (pH 6-8) 3.79 7.47 -37.65 2 2 1 34 264.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-isoquinolyl)-2-phenyl-propan-1-ol (1S,2R)-1-(5-isoquinolyl)-2-phen…

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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) 3.79 7.79 -7.11 1 2 0 33 263.34 3 ↓
Mid Mid (pH 6-8) 3.79 8.26 -36.52 2 2 1 34 264.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-isoquinolyl)-2-phenyl-propan-1-ol (1R,2S)-1-(5-isoquinolyl)-2-phen…

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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) 3.79 7.8 -7.06 1 2 0 33 263.34 3 ↓
Mid Mid (pH 6-8) 3.79 8.27 -36.46 2 2 1 34 264.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(5-isoquinolyl)-2-phenyl-propan-1-ol (1R,2R)-1-(5-isoquinolyl)-2-phen…

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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) 3.79 7.01 -7.21 1 2 0 33 263.34 3 ↓
Mid Mid (pH 6-8) 3.79 7.47 -37.68 2 2 1 34 264.348 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-isoquinolyl)-2-methyl-2-phenyl-propan-1-ol (1S)-1-(5-isoquinolyl)-2-methyl-…

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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) 3.97 7.67 -6.18 1 2 0 33 277.367 3 ↓
Mid Mid (pH 6-8) 3.97 8.14 -35.92 2 2 1 34 278.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-isoquinolyl)-2-methyl-2-phenyl-propan-1-ol (1R)-1-(5-isoquinolyl)-2-methyl-…

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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) 3.97 7.65 -6.21 1 2 0 33 277.367 3 ↓
Mid Mid (pH 6-8) 3.97 8.12 -35.94 2 2 1 34 278.375 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-isoquinolyl)-2-methyl-2-phenyl-propan-1-amine (1S)-1-(5-isoquinolyl)-2-methyl-…

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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) 2.27 7.84 -48.57 3 2 1 41 277.391 3 ↓
Hi High (pH 8-9.5) 2.27 7.51 -5.23 2 2 0 39 276.383 3 ↓
Mid Mid (pH 6-8) 2.27 8.31 -97.99 4 2 2 42 278.399 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-isoquinolyl)-2-methyl-2-phenyl-propan-1-amine (1R)-1-(5-isoquinolyl)-2-methyl-…

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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) 2.27 7.83 -48.76 3 2 1 41 277.391 3 ↓
Hi High (pH 8-9.5) 2.27 7.77 -5.32 2 2 0 39 276.383 3 ↓
Mid Mid (pH 6-8) 2.27 8.3 -97.82 4 2 2 42 278.399 3 ↓

Parameters Provided:

ring.id = 148317
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 = 148317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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