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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,5S)-9-[(5-methylpyrazin-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(5-methylpyrazin-2-yl…

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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) 0.95 3.19 -7.56 0 4 0 46 245.326 2 ↓
Mid Mid (pH 6-8) 0.95 5.08 -41.96 1 4 1 47 246.334 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(4R)-4,5,6,7-tetrahyd…

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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) 2.79 8.52 -39.71 1 2 1 22 276.425 1 ↓
Mid Mid (pH 6-8) 2.79 6.94 -5.48 0 2 0 20 275.417 1 ↓

Analogs

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Popular Name: (1R,5S)-9-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(4S)-4,5,6,7-tetrahyd…

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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) 2.79 8.76 -38.8 1 2 1 22 276.425 1 ↓
Mid Mid (pH 6-8) 2.79 6.94 -5.47 0 2 0 20 275.417 1 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1S)-1-(3-thienyl)ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-1-(3-thienyl)eth…

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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) 2.34 7.89 -39.9 1 2 1 22 250.387 2 ↓
Mid Mid (pH 6-8) 2.34 6.08 -4.71 0 2 0 20 249.379 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1R)-1-(3-thienyl)ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-1-(3-thienyl)eth…

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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) 2.34 7.83 -39.49 1 2 1 22 250.387 2 ↓
Mid Mid (pH 6-8) 2.34 6.02 -4.79 0 2 0 20 249.379 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[2-[2-methoxyethyl(methyl)amino]ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[2-[2-methoxyethyl(met…

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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) 0.81 4.53 -43.77 1 4 1 34 255.382 6 ↓
Hi High (pH 8-9.5) 0.81 2.1 -5.66 0 4 0 33 254.374 6 ↓
Mid Mid (pH 6-8) 0.81 4.08 -42.65 1 4 1 34 255.382 6 ↓

Analogs

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Popular Name: (1R,5S)-9-[2-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[2-fluoro-5-(trifluoro…

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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) 3.48 9.14 -5.42 0 2 0 20 301.283 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[(3R)-1,1-dioxothian-3-yl]-9-azabicyclo[3.3.1]nonan-3-one (1R,5S)-9-[(3R)-1,1-dioxothian-3…

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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) 0.59 1.89 -15.01 0 4 0 54 271.382 1 ↓
Mid Mid (pH 6-8) 0.59 3.82 -58.69 1 4 1 56 272.39 1 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1R)-1,4-dimethylpentyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-1,4-dimethylpent…

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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 8.6 -39.8 1 2 1 22 238.395 4 ↓
Hi High (pH 8-9.5) 3.05 6.65 -3.72 0 2 0 20 237.387 4 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1S)-1,4-dimethylpentyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-1,4-dimethylpent…

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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 8.52 -39.51 1 2 1 22 238.395 4 ↓
Hi High (pH 8-9.5) 3.05 6.52 -4.08 0 2 0 20 237.387 4 ↓

Analogs

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Popular Name: (1R,5S)-9-(4-pyrrolidin-1-ylphenyl)-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-(4-pyrrolidin-1-ylphen…

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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) 3.00 9.31 -5.57 0 3 0 24 284.403 2 ↓
Lo Low (pH 4.5-6) 3.00 8.97 -36.76 1 3 1 25 285.411 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[4-(diethylamino)phenyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[4-(diethylamino)pheny…

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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) 3.35 10.02 -13.67 1 3 0 25 287.427 4 ↓
Mid Mid (pH 6-8) 3.35 9.92 -5.07 0 3 0 24 286.419 4 ↓

Analogs

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Popular Name: (1R,5S)-9-(3,3,3-trifluoropropyl)-9-azabicyclo[3.3.1]nonan-3-one (1R,5S)-9-(3,3,3-trifluoropropyl…

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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) 1.99 6.57 -48.59 1 2 1 22 236.257 3 ↓
Mid Mid (pH 6-8) 1.99 4.61 -6.05 0 2 0 20 235.249 3 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1S)-2-cyclopropyl-1-methyl-ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-2-cyclopropyl-1-…

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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 7.66 -37.14 1 2 1 22 222.352 3 ↓
Hi High (pH 8-9.5) 2.27 5.84 -4.13 0 2 0 20 221.344 3 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1R)-2-cyclopropyl-1-methyl-ethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-2-cyclopropyl-1-…

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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 8.12 -39.75 1 2 1 22 222.352 3 ↓
Hi High (pH 8-9.5) 2.27 6.14 -3.92 0 2 0 20 221.344 3 ↓

Analogs

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Popular Name: (1R,5S)-9-(1,1-dimethylprop-2-ynyl)-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-(1,1-dimethylprop-2-yn…

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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) 1.77 4.41 -4.87 0 2 0 20 205.301 1 ↓
Lo Low (pH 4.5-6) 1.77 6.28 -38.22 1 2 1 22 206.309 1 ↓

Analogs

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Popular Name: (1R,5S)-9-but-3-ynyl-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-but-3-ynyl-9-azabicycl…

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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) 1.23 6.66 -44.73 1 2 1 22 192.282 2 ↓
Mid Mid (pH 6-8) 1.23 4.67 -5.5 0 2 0 20 191.274 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1S)-1-(cyclopropylmethyl)propyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-1-(cyclopropylme…

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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) 2.80 8.15 -37.18 1 2 1 22 236.379 4 ↓
Hi High (pH 8-9.5) 2.80 6.33 -3.87 0 2 0 20 235.371 4 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1R)-1-(cyclopropylmethyl)propyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-1-(cyclopropylme…

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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) 2.80 8.23 -37.99 1 2 1 22 236.379 4 ↓
Hi High (pH 8-9.5) 2.80 6.6 -4.1 0 2 0 20 235.371 4 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1S)-1-cyclopentylethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1S)-1-cyclopentyleth…

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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) 2.91 8.35 -38.81 1 2 1 22 236.379 2 ↓
Hi High (pH 8-9.5) 2.91 6.56 -3.58 0 2 0 20 235.371 2 ↓

Analogs

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Popular Name: (1R,5S)-9-[(1R)-1-cyclopentylethyl]-9-azabicyclo[3.3.1]nonan-7-one (1R,5S)-9-[(1R)-1-cyclopentyleth…

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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) 2.91 7.93 -38.51 1 2 1 22 236.379 2 ↓
Hi High (pH 8-9.5) 2.91 6.04 -3.91 0 2 0 20 235.371 2 ↓

Parameters Provided:

ring.id = 210446
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 = 210446 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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