UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]-3,5-dimethyl-isoxazole 4-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 0.55 1.87 -42.83 2 4 1 46 224.328 2 ↓
Hi High (pH 8-9.5) 0.55 0.48 -7.93 1 4 0 41 223.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3,5-dimethyl-isoxazole 4-[[(2S,6S)-2,6-dimethylpiperazi…

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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) 0.55 2.79 -44.96 2 4 1 46 224.328 2 ↓
Hi High (pH 8-9.5) 0.55 1.62 -6.27 1 4 0 41 223.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]-3,5-dimethyl-isoxazole 4-[[(2R,6R)-2,6-dimethylpiperazi…

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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) 0.55 2.84 -44.86 2 4 1 46 224.328 2 ↓
Hi High (pH 8-9.5) 0.55 1.7 -6.21 1 4 0 41 223.32 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6R)-2,6-dimethylpiperazin-1-yl]methyl]isoxazole 4-[[(2S,6R)-2,6-dimethylpiperazi…

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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) 0.11 1.19 -40.6 2 4 1 46 196.274 2 ↓
Hi High (pH 8-9.5) 0.11 -0.17 -6.19 1 4 0 41 195.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,6S)-2,6-dimethylpiperazin-1-yl]methyl]isoxazole 4-[[(2S,6S)-2,6-dimethylpiperazi…

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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) 0.11 1.63 -42.49 2 4 1 46 196.274 2 ↓
Hi High (pH 8-9.5) 0.11 0.45 -5.24 1 4 0 41 195.266 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,6R)-2,6-dimethylpiperazin-1-yl]methyl]isoxazole 4-[[(2R,6R)-2,6-dimethylpiperazi…

Find On: PubMed — Wikipedia — Google

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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) 0.11 1.67 -42.68 2 4 1 46 196.274 2 ↓
Hi High (pH 8-9.5) 0.11 0.34 -5.32 1 4 0 41 195.266 2 ↓

Analogs

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Popular Name: 4-[[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]methyl]-3,5-dimethyl-isoxazole 4-[[(3R)-4-(2-methoxyethyl)-3-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) 0.80 4.56 -38.14 1 5 1 43 268.381 5 ↓
Mid Mid (pH 6-8) 0.80 4.61 -42.5 1 5 1 43 268.381 5 ↓
Mid Mid (pH 6-8) 0.80 2.39 -7.7 0 5 0 42 267.373 5 ↓

Analogs

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Popular Name: 4-[(4-methylsulfonylpiperazin-1-yl)methyl]isoxazole 4-[(4-methylsulfonylpiperazin-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) -0.58 -0.57 -14.84 0 6 0 67 245.304 3 ↓
Mid Mid (pH 6-8) -0.58 1.63 -59.29 1 6 1 68 246.312 3 ↓

Analogs

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Popular Name: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-piperazine-1-carboxamide 4-[(3,5-dimethylisoxazol-4-yl)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) 0.69 1.88 -14.6 1 6 0 62 252.318 2 ↓
Mid Mid (pH 6-8) 0.69 4.08 -56.09 2 6 1 63 253.326 2 ↓

Analogs

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Popular Name: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-N-ethylpiperazine-1-carboxamide 4-[(3,5-dimethylisoxazol-4-yl)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) 1.07 2.72 -14.01 1 6 0 62 266.345 3 ↓
Mid Mid (pH 6-8) 1.07 4.94 -52.99 2 6 1 63 267.353 3 ↓

Analogs

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Popular Name: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-N-isopropyl-piperazine-1-carboxamide 4-[(3,5-dimethylisoxazol-4-yl)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) 1.36 3.54 -14.16 1 6 0 62 280.372 3 ↓
Mid Mid (pH 6-8) 1.36 5.72 -55.24 2 6 1 63 281.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3,5-dimethylisoxazol-4-yl)methyl]-N-propyl-piperazine-1-carboxamide 4-[(3,5-dimethylisoxazol-4-yl)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) 1.57 3.47 -13.85 1 6 0 62 280.372 4 ↓
Mid Mid (pH 6-8) 1.57 5.69 -53.1 2 6 1 63 281.38 4 ↓

Parameters Provided:

ring.id = 59590
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 = 59590 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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