UCSF
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Analogs

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Popular Name: (3aR,4S)-4-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-3-phenyl-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyri (3aR,4S)-4-[(E)-2-(4-hydroxy-3-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) 3.01 6.44 -13.47 3 6 0 87 361.401 4 ↓

Analogs

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Popular Name: (3aR,4R)-4-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]-3-phenyl-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyri (3aR,4R)-4-[(E)-2-(4-hydroxy-3-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) 3.01 6.24 -13.09 3 6 0 87 361.401 4 ↓

Analogs

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Popular Name: (3aR,4R)-4-[5-[[methyl(methylsulfonyl)amino]methyl]-2-furyl]-6-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-b (3aR,4R)-4-[5-[[methyl(methylsul…

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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) -0.27 2.05 -49.2 2 10 -1 148 367.363 5 ↓

Analogs

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Popular Name: (3aR,4R)-3-cyclobutyl-4-(3-ethoxy-2-hydroxy-phenyl)-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (3aR,4R)-3-cyclobutyl-4-(3-ethox…

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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) 2.05 5.19 -10.69 3 6 0 87 327.384 4 ↓

Analogs

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Popular Name: (4S)-4-benzyl-3-methyl-2-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4S)-4-benzyl-3-methyl-2-propyl-…

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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) 2.62 8.46 -11.01 1 4 0 47 283.375 4 ↓

Analogs

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Popular Name: (4R)-4-benzyl-3-methyl-2-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one (4R)-4-benzyl-3-methyl-2-propyl-…

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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) 2.62 8.58 -10.78 1 4 0 47 283.375 4 ↓

Analogs

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Popular Name: (3aR,4R)-4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (3aR,4R)-4-[3-(3,5-dimethylpyraz…

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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) 1.60 6.61 -13.79 2 6 0 76 307.357 2 ↓

Analogs

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Popular Name: (3aR,4S)-4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (3aR,4S)-4-[3-(3,5-dimethylpyraz…

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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) 1.60 6.62 -13.26 2 6 0 76 307.357 2 ↓

Analogs

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Popular Name: (3aR,4R)-3-cyclobutyl-4-(4-dimethylaminophenyl)-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (3aR,4R)-3-cyclobutyl-4-(4-dimet…

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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) 2.23 7.38 -11.08 2 5 0 61 310.401 3 ↓
Lo Low (pH 4.5-6) 2.23 8.17 -19.57 3 5 0 62 311.409 3 ↓

Analogs

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Popular Name: (3aR,4S)-3-cyclobutyl-4-(4-dimethylaminophenyl)-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (3aR,4S)-3-cyclobutyl-4-(4-dimet…

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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) 2.23 7.18 -7.48 2 5 0 61 310.401 3 ↓
Lo Low (pH 4.5-6) 2.23 7.95 -18.46 3 5 0 62 311.409 3 ↓

Analogs

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Popular Name: 4-[(3aR,4R)-3-cyclobutyl-6-oxo-3a,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]-N-methyl-benzenesulfo 4-[(3aR,4R)-3-cyclobutyl-6-oxo-3…

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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) 1.20 3.13 -18.37 3 7 0 104 360.439 4 ↓

Analogs

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Popular Name: 4-[(4S)-3-cyclobutyl-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic 4-[(4S)-3-cyclobutyl-6-oxo-2,4,5…

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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) 0.25 3.94 -40.95 3 8 -1 127 300.298 3 ↓

Analogs

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Popular Name: 4-[(4R)-3-cyclobutyl-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic 4-[(4R)-3-cyclobutyl-6-oxo-2,4,5…

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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) 0.25 3.66 -44.09 3 8 -1 127 300.298 3 ↓

Analogs

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Popular Name: (4R)-3-(4-chlorophenyl)-4-(3-ethylimidazol-4-yl)-1,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (4R)-3-(4-chlorophenyl)-4-(3-eth…

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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) 2.27 8.65 -38.74 3 6 1 77 342.81 3 ↓
Mid Mid (pH 6-8) 2.27 8.14 -15.72 2 6 0 76 341.802 3 ↓

Analogs

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Popular Name: 2-isopropyl-5-methylcyclohexyl [(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetate 2-isopropyl-5-methylcyclohexyl […

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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) 0.65 3.6 -46.66 3 8 -1 127 296.266 2 ↓
Lo Low (pH 4.5-6) 0.65 4.12 -42.42 4 8 0 128 297.274 2 ↓

Analogs

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Popular Name: 4-[(2-ethoxy-2-oxoethyl)amino]-2-(4-isopropoxyphenyl)-4-oxobutanoic acid 4-[(2-ethoxy-2-oxoethyl)amino]-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) 0.65 3.07 -41.4 3 8 -1 127 296.266 2 ↓
Lo Low (pH 4.5-6) 0.65 3.72 -35.54 4 8 0 128 297.274 2 ↓

Parameters Provided:

ring.id = 397036
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 = 397036 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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