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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: (3S)-3-[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1S)-2-methyl-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) 3.65 5.3 -36.89 3 3 1 46 290.408 4 ↓
Hi High (pH 8-9.5) 3.65 4.69 -5.33 2 3 0 41 289.4 4 ↓

Analogs

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Popular Name: (3S)-3-[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1R)-2-methyl-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) 3.65 5.1 -40.3 3 3 1 46 290.408 4 ↓
Hi High (pH 8-9.5) 3.65 4.11 -6.89 2 3 0 41 289.4 4 ↓

Analogs

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Popular Name: (3R)-3-[[(1S)-2-methyl-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1S)-2-methyl-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) 3.65 5.14 -40.16 3 3 1 46 290.408 4 ↓
Hi High (pH 8-9.5) 3.65 4.58 -5.99 2 3 0 41 289.4 4 ↓

Analogs

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Popular Name: (3R)-3-[[(1R)-2-methyl-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1R)-2-methyl-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) 3.65 5.29 -36.47 3 3 1 46 290.408 4 ↓
Hi High (pH 8-9.5) 3.65 3.97 -6.75 2 3 0 41 289.4 4 ↓

Analogs

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Popular Name: (3R)-3-[[(3S)-6-hydroxy-2,3-dihydrobenzofuran-3-yl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(3S)-6-hydroxy-2,3-dihy…

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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) 2.04 4.43 -44.4 3 5 0 86 305.355 5 ↓

Analogs

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Popular Name: (3S)-3-[[(3S)-6-hydroxy-2,3-dihydrobenzofuran-3-yl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(3S)-6-hydroxy-2,3-dihy…

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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) 2.04 4.78 -33.83 3 5 0 86 305.355 5 ↓

Analogs

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Popular Name: (3R)-3-[[(3R)-6-hydroxy-2,3-dihydrobenzofuran-3-yl]amino]-3-(2-thienyl)propanoic (3R)-3-[[(3R)-6-hydroxy-2,3-dihy…

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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) 2.04 4.75 -34.56 3 5 0 86 305.355 5 ↓

Analogs

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Popular Name: (3S)-3-[[(3R)-6-hydroxy-2,3-dihydrobenzofuran-3-yl]amino]-3-(2-thienyl)propanoic (3S)-3-[[(3R)-6-hydroxy-2,3-dihy…

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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) 2.04 4.46 -44.03 3 5 0 86 305.355 5 ↓

Analogs

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Popular Name: (3S)-3-[[(1S)-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1S)-1-(2-thienyl)propy…

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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) 3.41 4.81 -37.1 3 3 1 46 276.381 4 ↓
Hi High (pH 8-9.5) 3.41 3.95 -5.55 2 3 0 41 275.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1R)-1-(2-thienyl)propy…

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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) 3.41 4.57 -41.04 3 3 1 46 276.381 4 ↓
Hi High (pH 8-9.5) 3.41 3.62 -6.88 2 3 0 41 275.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1S)-1-(2-thienyl)propy…

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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) 3.41 4.61 -40.9 3 3 1 46 276.381 4 ↓
Hi High (pH 8-9.5) 3.41 3.84 -6.14 2 3 0 41 275.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(2-thienyl)propyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1R)-1-(2-thienyl)propy…

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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) 3.41 4.81 -36.62 3 3 1 46 276.381 4 ↓
Hi High (pH 8-9.5) 3.41 3.79 -6.21 2 3 0 41 275.373 4 ↓

Analogs

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Popular Name: (3S)-3-[[(1S)-1-(2-thienyl)butyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1S)-1-(2-thienyl)butyl…

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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) 3.96 5.59 -38 3 3 1 46 290.408 5 ↓
Hi High (pH 8-9.5) 3.96 4.73 -5.52 2 3 0 41 289.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R)-1-(2-thienyl)butyl]amino]-2,3-dihydrobenzofuran-6-ol (3S)-3-[[(1R)-1-(2-thienyl)butyl…

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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) 3.96 5.35 -41.69 3 3 1 46 290.408 5 ↓
Hi High (pH 8-9.5) 3.96 4.42 -6.87 2 3 0 41 289.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S)-1-(2-thienyl)butyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1S)-1-(2-thienyl)butyl…

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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) 3.96 5.39 -41.44 3 3 1 46 290.408 5 ↓
Hi High (pH 8-9.5) 3.96 4.62 -6.08 2 3 0 41 289.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1R)-1-(2-thienyl)butyl]amino]-2,3-dihydrobenzofuran-6-ol (3R)-3-[[(1R)-1-(2-thienyl)butyl…

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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) 3.96 5.58 -37.62 3 3 1 46 290.408 5 ↓
Hi High (pH 8-9.5) 3.96 4.55 -6.11 2 3 0 41 289.4 5 ↓

Analogs

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Popular Name: (3R)-3-(hydroxymethyl)-3-(2-thienylmethylamino)-2H-benzofuran-6-ol (3R)-3-(hydroxymethyl)-3-(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) 1.78 0.57 -44.62 4 4 1 66 278.353 4 ↓
Hi High (pH 8-9.5) 1.78 -0.7 -7.46 3 4 0 62 277.345 4 ↓

Analogs

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Popular Name: (3S)-3-(hydroxymethyl)-3-(2-thienylmethylamino)-2H-benzofuran-6-ol (3S)-3-(hydroxymethyl)-3-(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) 1.78 0.74 -46.45 4 4 1 66 278.353 4 ↓
Hi High (pH 8-9.5) 1.78 -0.73 -7.4 3 4 0 62 277.345 4 ↓

Parameters Provided:

ring.id = 134112
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 = 134112 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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