UCSF
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Analogs

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Popular Name: 3,5-dimethyl-1-[(5-methylisoxazol-3-yl)methyl]pyrazole-4-carbaldehyde 3,5-dimethyl-1-[(5-methylisoxazo…

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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 4.7 -19.19 0 5 0 61 219.244 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-methylisoxazol-3-yl)methyl]pyrazol-4-yl]methanol [3,5-dimethyl-1-[(5-methylisoxaz…

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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) 0.64 2.14 -17.02 1 5 0 64 221.26 3 ↓

Analogs

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Popular Name: [3,5-dimethyl-1-[(5-methylisoxazol-3-yl)methyl]pyrazol-4-yl]methanamine [3,5-dimethyl-1-[(5-methylisoxaz…

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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) 0.48 2.86 -52.47 3 5 1 72 221.284 3 ↓
Hi High (pH 8-9.5) 0.48 2.45 -14.66 2 5 0 70 220.276 3 ↓

Analogs

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Popular Name: 1-[3,5-dimethyl-1-[(5-methylisoxazol-3-yl)methyl]pyrazol-4-yl]-N-methyl-methanamine 1-[3,5-dimethyl-1-[(5-methylisox…

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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 4.73 -47.34 2 5 1 60 235.311 4 ↓
Hi High (pH 8-9.5) 0.86 3.28 -14.06 1 5 0 56 234.303 4 ↓

Analogs

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

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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 5.65 -46.62 2 5 1 60 249.338 5 ↓
Hi High (pH 8-9.5) 1.23 4.28 -13.03 1 5 0 56 248.33 5 ↓

Analogs

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

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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) 1.74 6.4 -47.3 2 5 1 60 263.365 6 ↓
Hi High (pH 8-9.5) 1.74 5.04 -12.89 1 5 0 56 262.357 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 1.53 6.11 -45.03 2 5 1 60 263.365 5 ↓
Hi High (pH 8-9.5) 1.53 4.91 -13.7 1 5 0 56 262.357 5 ↓

Analogs

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Popular Name: 3-[(4-chloro-3-nitro-pyrazol-1-yl)methyl]-5-methyl-isoxazole 3-[(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) 1.62 6.04 -16.96 0 7 0 90 242.622 3 ↓

Parameters Provided:

ring.id = 116656
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 = 116656 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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