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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]-(3-pyridyl)methanone [(1R,4S,5R)-7-oxabicyclo[2.2.1]h…

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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) 1.09 4.42 -9.96 0 3 0 39 203.241 2 ↓

Analogs

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Popular Name: [(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]-(3-pyridyl)methanone [(1R,4S,5S)-7-oxabicyclo[2.2.1]h…

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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) 1.09 4.34 -6.26 0 3 0 39 203.241 2 ↓

Analogs

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Popular Name: (6-methyl-3-pyridyl)-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (6-methyl-3-pyridyl)-[(1R,4S,5R)…

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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) 1.14 5.03 -9.95 0 3 0 39 217.268 2 ↓

Analogs

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Popular Name: (6-methyl-3-pyridyl)-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (6-methyl-3-pyridyl)-[(1R,4S,5S)…

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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) 1.14 4.95 -6.21 0 3 0 39 217.268 2 ↓

Analogs

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Popular Name: (2-amino-3-pyridyl)-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (2-amino-3-pyridyl)-[(1R,4S,5R)-…

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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) 0.86 3.55 -10.99 2 4 0 65 218.256 2 ↓

Analogs

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Popular Name: (2-amino-3-pyridyl)-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (2-amino-3-pyridyl)-[(1R,4S,5S)-…

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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) 0.86 3.45 -7 2 4 0 65 218.256 2 ↓

Analogs

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Popular Name: (5-fluoro-3-pyridyl)-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (5-fluoro-3-pyridyl)-[(1R,4S,5R)…

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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) 1.40 4.47 -10.08 0 3 0 39 221.231 2 ↓

Analogs

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Popular Name: (5-fluoro-3-pyridyl)-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (5-fluoro-3-pyridyl)-[(1R,4S,5S)…

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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) 1.40 4.4 -6.11 0 3 0 39 221.231 2 ↓

Analogs

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Popular Name: (4-amino-3-pyridyl)-[(1R,4S,5R)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (4-amino-3-pyridyl)-[(1R,4S,5R)-…

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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) 0.50 3.12 -43.24 3 4 1 66 219.264 2 ↓
Mid Mid (pH 6-8) 0.50 2.65 -8.95 2 4 0 65 218.256 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-amino-3-pyridyl)-[(1R,4S,5S)-7-oxabicyclo[2.2.1]heptan-5-yl]methanone (4-amino-3-pyridyl)-[(1R,4S,5S)-…

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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) 0.50 3.01 -39.28 3 4 1 66 219.264 2 ↓
Mid Mid (pH 6-8) 0.50 2.54 -5.72 2 4 0 65 218.256 2 ↓

Parameters Provided:

ring.id = 509134
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 = 509134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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