UCSF
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Analogs

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Popular Name: 6-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[(6-methoxy-3,4-dihydro-2H-qui…

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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) 1.68 6.71 -15.05 1 7 0 76 325.372 3 ↓
Hi High (pH 8-9.5) 2.14 4.47 -45.65 0 7 -1 79 324.364 3 ↓
Lo Low (pH 4.5-6) 1.68 7.31 -50.25 2 7 1 77 326.38 3 ↓

Analogs

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Popular Name: 6-[(6,8-difluoro-3,4-dihydro-2H-quinolin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[(6,8-difluoro-3,4-dihydro-2H-…

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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) 1.88 7.19 -14.21 1 6 0 67 331.326 2 ↓
Hi High (pH 8-9.5) 2.34 5.55 -45.48 0 6 -1 70 330.318 2 ↓

Analogs

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Popular Name: 6-[(6-isopropyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[(6-isopropyl-3,4-dihydro-2H-q…

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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) 3.14 9.32 -13.03 1 6 0 67 337.427 3 ↓
Hi High (pH 8-9.5) 3.60 7.33 -47.79 0 6 -1 70 336.419 3 ↓
Lo Low (pH 4.5-6) 3.14 9.93 -47.72 2 6 1 68 338.435 3 ↓

Analogs

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Popular Name: 6-[(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-on 6-[(8-fluoro-6-methyl-3,4-dihydr…

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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) 2.17 7.79 -13.26 1 6 0 67 327.363 2 ↓
Hi High (pH 8-9.5) 2.62 6.57 -51.68 0 6 -1 70 326.355 2 ↓

Analogs

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Popular Name: 1-methyl-6-[[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[(4R)-4-methyl-3,4-d…

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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) 1.73 7.87 -13.14 1 6 0 67 309.373 2 ↓
Hi High (pH 8-9.5) 2.19 5.65 -45.08 0 6 -1 70 308.365 2 ↓
Lo Low (pH 4.5-6) 1.73 8.47 -47.39 2 6 1 68 310.381 2 ↓

Analogs

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Popular Name: 1-methyl-6-[[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[(4S)-4-methyl-3,4-d…

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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) 1.73 8.02 -13.21 1 6 0 67 309.373 2 ↓
Hi High (pH 8-9.5) 2.19 5.36 -45.55 0 6 -1 70 308.365 2 ↓
Lo Low (pH 4.5-6) 1.73 8.47 -47.3 2 6 1 68 310.381 2 ↓

Analogs

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Popular Name: 6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-(3,4-dihydro-2H-quinolin-1-ylm…

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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 7.41 -13.41 1 6 0 67 295.346 2 ↓
Hi High (pH 8-9.5) 2.11 5.2 -45.12 0 6 -1 70 294.338 2 ↓
Lo Low (pH 4.5-6) 1.65 8.01 -47.12 2 6 1 68 296.354 2 ↓

Analogs

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Popular Name: 1-methyl-6-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[(6-methyl-3,4-dihydr…

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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) 2.08 8.08 -13.34 1 6 0 67 309.373 2 ↓
Hi High (pH 8-9.5) 2.53 6.08 -47.84 0 6 -1 70 308.365 2 ↓
Lo Low (pH 4.5-6) 2.08 8.68 -47.2 2 6 1 68 310.381 2 ↓

Analogs

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Popular Name: 1-methyl-6-[[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[(2R)-2-methyl-3,4-d…

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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) 1.98 7.83 -12.7 1 6 0 67 309.373 2 ↓
Hi High (pH 8-9.5) 2.44 6.1 -44.22 0 6 -1 70 308.365 2 ↓
Lo Low (pH 4.5-6) 1.98 8.09 -50.18 2 6 1 68 310.381 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[(2S)-2-methyl-3,4-d…

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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) 1.98 7.83 -12.46 1 6 0 67 309.373 2 ↓
Hi High (pH 8-9.5) 2.44 5.94 -45.13 0 6 -1 70 308.365 2 ↓
Lo Low (pH 4.5-6) 1.98 8.05 -50.04 2 6 1 68 310.381 2 ↓

Analogs

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Popular Name: 6-[(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[(8-methoxy-3,4-dihydro-2H-qui…

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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 6.91 -12.49 1 7 0 76 325.372 3 ↓
Hi High (pH 8-9.5) 2.12 6 -46.17 0 7 -1 79 324.364 3 ↓
Lo Low (pH 4.5-6) 1.66 6.87 -47.58 2 7 1 77 326.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[(6-fluoro-3,4-dihydro-2H-quin…

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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) 1.79 7.48 -15.15 1 6 0 67 313.336 2 ↓
Hi High (pH 8-9.5) 2.25 5.26 -43.55 0 6 -1 70 312.328 2 ↓
Lo Low (pH 4.5-6) 1.79 8.07 -52.71 2 6 1 68 314.344 2 ↓

Parameters Provided:

ring.id = 24987
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 = 24987 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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