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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: (3R)-2-(isoxazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-(isoxazol-5-ylmethyl)-3,4…

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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) -0.37 6.04 -44.08 0 5 -1 69 257.269 3 ↓
Mid Mid (pH 6-8) -0.37 8.2 -26.2 1 5 0 71 258.277 3 ↓

Analogs

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Popular Name: (3S)-2-(isoxazol-5-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-(isoxazol-5-ylmethyl)-3,4…

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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) -0.37 5.92 -52.57 0 5 -1 69 257.269 3 ↓
Mid Mid (pH 6-8) -0.37 8.13 -36.41 1 5 0 71 258.277 3 ↓

Analogs

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Popular Name: (3R)-2-[(3-methylisoxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3R)-2-[(3-methylisoxazol-5-yl)m…

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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) -0.15 8.8 -25.75 1 5 0 71 272.304 3 ↓
Hi High (pH 8-9.5) -0.15 6.59 -44.49 0 5 -1 69 271.296 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(3-methylisoxazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic (3S)-2-[(3-methylisoxazol-5-yl)m…

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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) -0.15 8.72 -36.27 1 5 0 71 272.304 3 ↓
Hi High (pH 8-9.5) -0.15 6.56 -54.04 0 5 -1 69 271.296 3 ↓

Analogs

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Popular Name: 1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)isoxazol-3-yl]-N-methyl-methanamine 1-[5-(3,4-dihydro-1H-isoquinolin…

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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) 1.65 5.23 -43.57 2 4 1 46 258.345 4 ↓
Hi High (pH 8-9.5) 1.65 3.78 -7.26 1 4 0 41 257.337 4 ↓
Mid Mid (pH 6-8) 1.65 7.52 -102.13 3 4 2 47 259.353 4 ↓

Analogs

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Popular Name: N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)isoxazol-3-yl]methyl]ethanamine N-[[5-(3,4-dihydro-1H-isoquinoli…

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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) 2.03 6.1 -42.63 2 4 1 46 272.372 5 ↓
Hi High (pH 8-9.5) 2.03 4.73 -7.02 1 4 0 41 271.364 5 ↓
Mid Mid (pH 6-8) 2.03 8.38 -102.07 3 4 2 47 273.38 5 ↓

Analogs

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Popular Name: N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)isoxazol-3-yl]methyl]propan-1-amine N-[[5-(3,4-dihydro-1H-isoquinoli…

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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) 2.53 6.84 -43.5 2 4 1 46 286.399 6 ↓
Mid Mid (pH 6-8) 2.53 9.13 -103.5 3 4 2 47 287.407 6 ↓

Analogs

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Popular Name: N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)isoxazol-3-yl]methyl]propan-2-amine N-[[5-(3,4-dihydro-1H-isoquinoli…

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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) 2.33 6.61 -40.54 2 4 1 46 286.399 5 ↓
Hi High (pH 8-9.5) 2.33 5.42 -6.9 1 4 0 41 285.391 5 ↓
Mid Mid (pH 6-8) 2.33 8.9 -101.55 3 4 2 47 287.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)isoxazol-3-yl]methanamine [5-(3,4-dihydro-1H-isoquinolin-2…

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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) 1.28 3.38 -49.17 3 4 1 57 244.318 3 ↓
Hi High (pH 8-9.5) 1.28 2.98 -7.66 2 4 0 55 243.31 3 ↓

Parameters Provided:

ring.id = 56142
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 = 56142 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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