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

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-isoxazol-3-yl-methanone [(2S,6R)-2,6-dimethylpiperazin-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) 0.06 2.26 -50.12 2 5 1 63 210.257 1 ↓
Mid Mid (pH 6-8) 0.06 0.97 -8.67 1 5 0 58 209.249 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-isoxazol-3-yl-methanone [(2S,6S)-2,6-dimethylpiperazin-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) 0.06 2.75 -46.38 2 5 1 63 210.257 1 ↓
Mid Mid (pH 6-8) 0.06 1.44 -7.44 1 5 0 58 209.249 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-isoxazol-3-yl-methanone [(2R,6R)-2,6-dimethylpiperazin-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) 0.06 2.84 -46.74 2 5 1 63 210.257 1 ↓
Mid Mid (pH 6-8) 0.06 1.47 -7.43 1 5 0 58 209.249 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6R)-2,6-dimethylpiperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [(2S,6R)-2,6-dimethylpiperazin-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) 0.28 2.51 -53.97 2 5 1 63 224.284 1 ↓
Mid Mid (pH 6-8) 0.28 1.57 -9 1 5 0 58 223.276 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,6S)-2,6-dimethylpiperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [(2S,6S)-2,6-dimethylpiperazin-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) 0.28 3.61 -46.14 2 5 1 63 224.284 1 ↓
Mid Mid (pH 6-8) 0.28 2.4 -6.65 1 5 0 58 223.276 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,6R)-2,6-dimethylpiperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [(2R,6R)-2,6-dimethylpiperazin-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) 0.28 3.64 -46.44 2 5 1 63 224.284 1 ↓
Mid Mid (pH 6-8) 0.28 2.46 -6.65 1 5 0 58 223.276 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [4-[(2R)-3-ethoxy-2-hydroxy-prop…

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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) -0.07 0.65 -10.21 1 7 0 79 297.355 6 ↓
Lo Low (pH 4.5-6) -0.07 2.97 -44.98 2 7 1 80 298.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-3-ethoxy-2-hydroxy-propyl]piperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [4-[(2S)-3-ethoxy-2-hydroxy-prop…

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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) -0.07 0.77 -10.45 1 7 0 79 297.355 6 ↓
Lo Low (pH 4.5-6) -0.07 2.96 -44.64 2 7 1 80 298.363 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2R)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [4-[(2R)-2-hydroxy-3,3-dimethyl-…

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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) 1.27 2.48 -7.96 1 6 0 70 295.383 4 ↓
Lo Low (pH 4.5-6) 1.27 4.71 -42.42 2 6 1 71 296.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(2S)-2-hydroxy-3,3-dimethyl-butyl]piperazin-1-yl]-(5-methylisoxazol-3-yl)methanone [4-[(2S)-2-hydroxy-3,3-dimethyl-…

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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) 1.27 2.36 -7.84 1 6 0 70 295.383 4 ↓
Lo Low (pH 4.5-6) 1.27 4.65 -42.33 2 6 1 71 296.391 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isopentylpiperazin-1-yl)-(5-methylisoxazol-3-yl)methanone (4-isopentylpiperazin-1-yl)-(5-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) 1.86 7.23 -41.65 1 5 1 51 266.365 4 ↓
Mid Mid (pH 6-8) 1.86 5.01 -6.53 0 5 0 50 265.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-isobutylpiperazin-1-yl)-(5-methylisoxazol-3-yl)methanone (4-isobutylpiperazin-1-yl)-(5-me…

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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) 1.34 6.64 -39.81 1 5 1 51 252.338 3 ↓
Mid Mid (pH 6-8) 1.34 4.7 -6.47 0 5 0 50 251.33 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-methylisoxazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (5-methylisoxazol-3-yl)-[4-(2,2,…

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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) 1.14 3.52 -8.44 0 5 0 50 277.246 3 ↓
Lo Low (pH 4.5-6) 1.14 5.58 -45.36 1 5 1 51 278.254 3 ↓

Parameters Provided:

ring.id = 255044
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 = 255044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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