UCSF
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Analogs

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Popular Name: 1,3-dimethyl-5-[(3S)-3-methylthiomorpholin-4-yl]pyrazol-4-amine 1,3-dimethyl-5-[(3S)-3-methylthi…

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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) 0.96 4 -4.66 2 4 0 47 226.349 1 ↓
Mid Mid (pH 6-8) 0.96 4.11 -26.68 3 4 1 48 227.357 1 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-[(3R)-3-methylthiomorpholin-4-yl]pyrazol-4-amine 1,3-dimethyl-5-[(3R)-3-methylthi…

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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) 0.96 4.01 -4.67 2 4 0 47 226.349 1 ↓
Mid Mid (pH 6-8) 0.96 4.12 -26.7 3 4 1 48 227.357 1 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-[(3S)-3-methylthiomorpholin-4-yl]pyrazole-4-carbaldehyde 1,3-dimethyl-5-[(3S)-3-methylthi…

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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 5.78 -7.74 0 4 0 38 239.344 2 ↓

Analogs

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Popular Name: 1,3-dimethyl-5-[(3R)-3-methylthiomorpholin-4-yl]pyrazole-4-carbaldehyde 1,3-dimethyl-5-[(3R)-3-methylthi…

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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 5.82 -7.73 0 4 0 38 239.344 2 ↓

Analogs

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Popular Name: [1,3-dimethyl-5-[(3S)-3-methylthiomorpholin-4-yl]pyrazol-4-yl]methanol [1,3-dimethyl-5-[(3S)-3-methylth…

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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) 0.82 3.3 -6.63 1 4 0 41 241.36 2 ↓
Mid Mid (pH 6-8) 0.82 3.43 -27.91 2 4 1 43 242.368 2 ↓

Analogs

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Popular Name: [1,3-dimethyl-5-[(3R)-3-methylthiomorpholin-4-yl]pyrazol-4-yl]methanol [1,3-dimethyl-5-[(3R)-3-methylth…

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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) 0.82 3.23 -6.78 1 4 0 41 241.36 2 ↓
Mid Mid (pH 6-8) 0.82 3.37 -27.87 2 4 1 43 242.368 2 ↓

Analogs

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Popular Name: (3S)-4-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-3-methyl-thiomorpholine (3S)-4-[4-(chloromethyl)-2,5-dim…

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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) 2.06 7.12 -4.87 0 3 0 21 259.806 2 ↓
Mid Mid (pH 6-8) 2.06 7.25 -29.2 1 3 1 22 260.814 2 ↓

Analogs

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Popular Name: (3R)-4-[4-(chloromethyl)-2,5-dimethyl-pyrazol-3-yl]-3-methyl-thiomorpholine (3R)-4-[4-(chloromethyl)-2,5-dim…

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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) 2.06 7.19 -4.85 0 3 0 21 259.806 2 ↓
Mid Mid (pH 6-8) 2.06 7.32 -28.98 1 3 1 22 260.814 2 ↓

Analogs

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Popular Name: 5-[(2S,6R)-2,6-dimethylthiomorpholin-4-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(2S,6R)-2,6-dimethylthiomorph…

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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 5.27 -4.67 2 4 0 47 240.376 1 ↓
Mid Mid (pH 6-8) 1.36 5.39 -27.06 3 4 1 48 241.384 1 ↓

Analogs

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Popular Name: 5-[(2R,6R)-2,6-dimethylthiomorpholin-4-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(2R,6R)-2,6-dimethylthiomorph…

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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 5.1 -5.4 2 4 0 47 240.376 1 ↓
Mid Mid (pH 6-8) 1.36 5.22 -27.39 3 4 1 48 241.384 1 ↓

Analogs

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Popular Name: 5-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-1,3-dimethyl-pyrazol-4-amine 5-[(2S,6S)-2,6-dimethylthiomorph…

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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 5.67 -4.72 2 4 0 47 240.376 1 ↓
Mid Mid (pH 6-8) 1.36 5.79 -27.27 3 4 1 48 241.384 1 ↓

Parameters Provided:

ring.id = 445290
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 = 445290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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