UCSF
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Analogs

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Popular Name: [1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanol [1-[(3,5-dimethylisoxazol-4-yl)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) 0.55 2.5 -13.2 1 5 0 64 235.287 3 ↓

Analogs

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Popular Name: [1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methanamine [1-[(3,5-dimethylisoxazol-4-yl)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) 0.39 3.33 -51.54 3 5 1 72 235.311 3 ↓
Hi High (pH 8-9.5) 0.39 2.93 -11.1 2 5 0 70 234.303 3 ↓

Analogs

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Popular Name: 1-[1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]-N-methyl-methanamine 1-[1-[(3,5-dimethylisoxazol-4-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) 0.77 5.2 -46.43 2 5 1 60 249.338 4 ↓
Hi High (pH 8-9.5) 0.77 3.74 -10 1 5 0 56 248.33 4 ↓

Analogs

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Popular Name: N-[[1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]ethanamine N-[[1-[(3,5-dimethylisoxazol-4-y…

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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 6.06 -47.29 2 5 1 60 263.365 5 ↓
Hi High (pH 8-9.5) 1.14 4.69 -9.61 1 5 0 56 262.357 5 ↓

Analogs

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Popular Name: N-[[1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-1-amine N-[[1-[(3,5-dimethylisoxazol-4-y…

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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) 1.65 6.81 -48.13 2 5 1 60 277.392 6 ↓
Hi High (pH 8-9.5) 1.65 5.45 -9.47 1 5 0 56 276.384 6 ↓

Analogs

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Popular Name: N-[[1-[(3,5-dimethylisoxazol-4-yl)methyl]-3,5-dimethyl-pyrazol-4-yl]methyl]propan-2-amine N-[[1-[(3,5-dimethylisoxazol-4-y…

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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) 1.44 6.59 -44.25 2 5 1 60 277.392 5 ↓
Hi High (pH 8-9.5) 1.44 5.36 -9.67 1 5 0 56 276.384 5 ↓

Analogs

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Popular Name: 4-chloro-1-(isoxazol-4-ylmethyl)pyrazol-3-amine 4-chloro-1-(isoxazol-4-ylmethyl)…

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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) 0.61 2.55 -11.69 2 5 0 70 198.613 2 ↓

Analogs

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Popular Name: 4-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]isoxazole 4-[(4-chloro-3-nitro-pyrazol-1-y…

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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) 1.08 5.33 -19.05 0 7 0 90 228.595 3 ↓

Analogs

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Popular Name: 1-(isoxazol-4-ylmethyl)-4-methyl-pyrazol-3-amine 1-(isoxazol-4-ylmethyl)-4-methyl…

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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) 0.38 2.73 -11.07 2 5 0 70 178.195 2 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.04 6.01 -14.6 0 6 0 70 263.297 4 ↓

Analogs

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Popular Name: 4-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]-3,5-dimethyl-isoxazole 4-[(4-bromo-3-nitro-pyrazol-1-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) 1.66 6.66 -19.02 0 7 0 90 301.1 3 ↓

Parameters Provided:

ring.id = 116731
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 = 116731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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