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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 6-methyl-5-(1-naphthyl)-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-one 6-methyl-5-(1-naphthyl)-1-phenyl…

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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) 3.61 2.68 -14.64 0 5 0 52 352.397 2 ↓

Analogs

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Popular Name: 5-(2-bromophenyl)-6-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-one 5-(2-bromophenyl)-6-methyl-1-phe…

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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) 3.21 1.73 -14.05 0 5 0 52 381.233 2 ↓

Analogs

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Popular Name: 5,6-dibenzyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-one 5,6-dibenzyl-1-phenyl-pyrazolo[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) 4.54 2.46 -15.13 0 5 0 52 392.462 5 ↓

Analogs

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Popular Name: 6-benzyl-5-(3,4-dimethylphenyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one 6-benzyl-5-(3,4-dimethylphenyl)-…

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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) 5.25 3.35 -12.5 0 5 0 52 406.489 4 ↓

Analogs

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Popular Name: 6-amino-3-methyl-5-[2-(5-oxo-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)acetyl]-1- 6-amino-3-methyl-5-[2-(5-oxo-9-p…

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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) -0.04 1.14 -20.57 2 11 0 139 435.444 6 ↓

Analogs

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Popular Name: 4-[(7-methyl-5-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3,7-trien-3-yl)methyl]-9-phenyl-2,4,8,9-tetr 4-[(7-methyl-5-oxo-9-thia-2,6-di…

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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) 1.78 0.91 -23.2 0 8 0 87 390.428 3 ↓

Analogs

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Popular Name: 4-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methyl]-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-tr 4-[[2-(3,4-dimethoxyphenyl)thiaz…

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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) 3.21 11.54 -25.3 0 8 0 84 445.504 6 ↓

Analogs

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Popular Name: 8-[(5-oxo-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-1,7-diazabicyclo[4.4. 8-[(5-oxo-9-phenyl-2,4,8,9-tetra…

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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) 1.82 1.46 -23.45 0 8 0 87 370.372 3 ↓

Analogs

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Popular Name: 4-[[3-(4-methoxyphenyl)isoxazol-5-yl]methyl]-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien 4-[[3-(4-methoxyphenyl)isoxazol-…

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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) 2.92 11.91 -26.19 0 8 0 88 399.41 5 ↓

Analogs

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Popular Name: 4-[(5-oxo-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]-N-phenyl-benzamide 4-[(5-oxo-9-phenyl-2,4,8,9-tetra…

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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) 3.36 1.33 -22.09 1 7 0 81 421.46 5 ↓

Analogs

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Popular Name: 1,3-dimethyl-6-[(5-oxo-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]pyrimidin 1,3-dimethyl-6-[(5-oxo-9-phenyl-…

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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) 0.23 1.07 -26.35 0 9 0 96 364.365 3 ↓

Analogs

10498292
10498292
5190488
5190488
5190492
5190492
5190499
5190499

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-methylmorpholin-4-yl)carbonylmethyl]-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-5 4-[(2-methylmorpholin-4-yl)carbo…

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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) 0.44 0.23 -23.17 0 8 0 82 353.382 3 ↓

Analogs

10498291
10498291
5190488
5190488
5190492
5190492
5190499
5190499

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2-methylmorpholin-4-yl)carbonylmethyl]-9-phenyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-5 4-[(2-methylmorpholin-4-yl)carbo…

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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) 0.44 0.23 -23.31 0 8 0 82 353.382 3 ↓

Analogs

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Popular Name: 3,6-dibenzyl-1-cyclopentyl-2H-pyrazolo[3,4-d]pyrimidin-4-one 3,6-dibenzyl-1-cyclopentyl-2H-py…

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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) 5.20 13.36 -12.12 1 5 0 64 384.483 5 ↓
Hi High (pH 8-9.5) 5.66 11.1 -48.41 0 5 -1 67 383.475 5 ↓

Analogs

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Popular Name: 1-cyclopentyl-6-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-one 1-cyclopentyl-6-[(3,4-dimethoxyp…

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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) 3.44 9.56 -16 1 7 0 82 382.464 6 ↓
Hi High (pH 8-9.5) 3.90 7.2 -48.89 0 7 -1 85 381.456 6 ↓

Analogs

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Popular Name: 1-cyclopentyl-3-ethyl-6-(4-pyridylmethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one 1-cyclopentyl-3-ethyl-6-(4-pyrid…

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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) 2.50 8.6 -14.15 1 6 0 76 323.4 4 ↓
Hi High (pH 8-9.5) 2.96 6.23 -46.02 0 6 -1 80 322.392 4 ↓
Lo Low (pH 4.5-6) 2.50 9.06 -48.94 2 6 1 78 324.408 4 ↓

Analogs

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Popular Name: 1-cyclopentyl-3-ethyl-6-[[4-(2-morpholinoethoxy)phenyl]methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one 1-cyclopentyl-3-ethyl-6-[[4-(2-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) 3.73 9.23 -14.95 1 8 0 85 451.571 8 ↓
Hi High (pH 8-9.5) 4.18 6.87 -49.89 0 8 -1 88 450.563 8 ↓
Mid Mid (pH 6-8) 3.73 11.52 -49.35 2 8 1 86 452.579 8 ↓

Analogs

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Popular Name: 1-cyclopentyl-3-ethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one 1-cyclopentyl-3-ethyl-6-[[4-(tri…

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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) 4.69 11.37 -13.88 1 5 0 64 390.409 5 ↓
Hi High (pH 8-9.5) 5.15 9 -44.32 0 5 -1 67 389.401 5 ↓

Analogs

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Popular Name: 1-cyclopentyl-3-ethyl-6-(2-thienylmethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one 1-cyclopentyl-3-ethyl-6-(2-thien…

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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) 3.69 9.49 -12.24 1 5 0 64 328.441 4 ↓
Hi High (pH 8-9.5) 4.15 7.11 -47.05 0 5 -1 67 327.433 4 ↓

Analogs

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Popular Name: 6-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-5-phenyl-1H-pyrazolo[4,3-e]pyrimidin-4-one 6-(imidazo[1,2-a]pyridin-2-ylmet…

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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) 2.92 10.94 -17.59 1 7 0 81 374.429 4 ↓
Lo Low (pH 4.5-6) 2.92 11.34 -42.11 2 7 1 82 375.437 4 ↓

Analogs

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Popular Name: 1-methyl-6-[[methyl-[2-(3-methylphenoxy)ethyl]amino]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[methyl-[2-(3-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) 1.55 5.87 -14.56 1 7 0 76 327.388 6 ↓
Lo Low (pH 4.5-6) 1.55 8.23 -58.86 2 7 1 77 328.396 6 ↓

Analogs

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Popular Name: 1-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[(4-methylsulfonylpip…

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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) -1.29 0.31 -19.4 1 9 0 104 326.382 3 ↓
Lo Low (pH 4.5-6) -1.29 2.5 -66.06 2 9 1 105 327.39 3 ↓

Analogs

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Popular Name: 1-methyl-6-[[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)amino]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[methyl-(2-oxo-2-pyr…

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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) -0.80 3.58 -19.55 1 8 0 87 304.354 4 ↓
Mid Mid (pH 6-8) -0.80 5.82 -61.38 2 8 1 88 305.362 4 ↓
Mid Mid (pH 6-8) -0.35 2.98 -52.59 1 8 0 91 304.354 4 ↓

Analogs

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Popular Name: 1-methyl-6-[[methyl-[(1S)-1-(2-thienyl)ethyl]amino]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[methyl-[(1S)-1-(2-t…

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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) 1.30 5.22 -11.26 1 6 0 67 303.391 4 ↓
Lo Low (pH 4.5-6) 1.30 7.52 -50.34 2 6 1 68 304.399 4 ↓

Analogs

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Popular Name: 1-methyl-6-[[methyl-[(1R)-1-(2-thienyl)ethyl]amino]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[methyl-[(1R)-1-(2-t…

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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) 1.30 5.21 -11.08 1 6 0 67 303.391 4 ↓
Lo Low (pH 4.5-6) 1.30 7.51 -50.19 2 6 1 68 304.399 4 ↓

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: 1-methyl-6-[(4-thiazol-2-ylpiperazin-1-yl)methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[(4-thiazol-2-ylpiper…

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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) 0.08 4.39 -15.96 1 8 0 83 331.405 3 ↓
Mid Mid (pH 6-8) 0.08 6.58 -64.16 2 8 1 84 332.413 3 ↓
Mid Mid (pH 6-8) 0.54 3.8 -50.26 1 8 0 87 331.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-6-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[(4-pyrazin-2-ylpiper…

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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 3.5 -15.48 1 9 0 96 326.364 3 ↓
Mid Mid (pH 6-8) -0.55 5.7 -62.82 2 9 1 97 327.372 3 ↓
Mid Mid (pH 6-8) -0.09 2.92 -48.79 1 9 0 100 326.364 3 ↓

Analogs

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Popular Name: 6-[[(2R)-2-benzylpyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[(2R)-2-benzylpyrrolidin-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) 1.64 7.69 -10.7 1 6 0 67 323.4 4 ↓
Mid Mid (pH 6-8) 2.09 7.12 -45.13 1 6 0 71 323.4 4 ↓
Mid Mid (pH 6-8) 1.64 9.55 -49.15 2 6 1 68 324.408 4 ↓

Analogs

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Popular Name: 6-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[(2S)-2-benzylpyrrolidin-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) 1.64 7.83 -10.76 1 6 0 67 323.4 4 ↓
Mid Mid (pH 6-8) 2.09 7.01 -41.48 1 6 0 71 323.4 4 ↓
Mid Mid (pH 6-8) 1.64 9.68 -49.56 2 6 1 68 324.408 4 ↓

Analogs

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

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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) 1.59 7.05 -14.02 1 6 0 67 327.363 3 ↓
Lo Low (pH 4.5-6) 1.59 8.84 -58.56 2 6 1 68 328.371 3 ↓

Analogs

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

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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) 1.59 7 -13.5 1 6 0 67 327.363 3 ↓
Lo Low (pH 4.5-6) 1.59 8.76 -57.79 2 6 1 68 328.371 3 ↓

Analogs

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Popular Name: 1-methyl-6-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[(4-methylsulfonyl-1,…

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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) -1.02 1.08 -21.03 1 9 0 104 340.409 3 ↓
Lo Low (pH 4.5-6) -1.02 2.97 -72.22 2 9 1 105 341.417 3 ↓

Analogs

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Popular Name: 6-[[benzyl(cyclopropyl)amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[benzyl(cyclopropyl)amino]met…

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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) 1.21 6.93 -11.68 1 6 0 67 309.373 5 ↓
Mid Mid (pH 6-8) 1.21 8.98 -51.82 2 6 1 68 310.381 5 ↓
Mid Mid (pH 6-8) 1.66 6.21 -46.9 1 6 0 71 309.373 5 ↓

Analogs

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Popular Name: 6-[[(3,4-difluorophenyl)methyl-methyl-amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[(3,4-difluorophenyl)methyl-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) 1.10 5.62 -16.68 1 6 0 67 319.315 4 ↓
Lo Low (pH 4.5-6) 1.10 7.92 -70.73 2 6 1 68 320.323 4 ↓

Analogs

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Popular Name: 1-methyl-6-[[(2S)-2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[(2S)-2-(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) 0.37 4.37 -18.7 1 8 0 93 314.349 3 ↓
Mid Mid (pH 6-8) 0.37 6.51 -54.9 2 8 1 94 315.357 3 ↓
Mid Mid (pH 6-8) 0.83 4.07 -49.76 1 8 0 97 314.349 3 ↓

Analogs

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Popular Name: 1-methyl-6-[[(2R)-2-(5-methylisoxazol-3-yl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[(2R)-2-(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) 0.37 4.33 -17.7 1 8 0 93 314.349 3 ↓
Mid Mid (pH 6-8) 0.37 6.51 -53.6 2 8 1 94 315.357 3 ↓
Mid Mid (pH 6-8) 0.83 4.24 -44.48 1 8 0 97 314.349 3 ↓

Analogs

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Popular Name: 6-[(4-cyclopentylpiperazin-1-yl)methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[(4-cyclopentylpiperazin-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) 0.73 6.2 -48.09 2 7 1 71 317.417 3 ↓
Hi High (pH 8-9.5) 0.73 4.02 -11.12 1 7 0 70 316.409 3 ↓

Analogs

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Popular Name: 6-[[allyl(benzyl)amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[allyl(benzyl)amino]methyl]-1…

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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) 1.49 6.9 -11.85 1 6 0 67 309.373 6 ↓
Lo Low (pH 4.5-6) 1.49 8.99 -54.2 2 6 1 68 310.381 6 ↓

Analogs

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Popular Name: 3-[[methyl-[(1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]amino]methyl]benzonitrile 3-[[methyl-[(1-methyl-4-oxo-5H-p…

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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) 0.57 5.87 -17.19 1 7 0 91 308.345 4 ↓
Lo Low (pH 4.5-6) 0.57 8.18 -70.35 2 7 1 92 309.353 4 ↓

Analogs

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Popular Name: 4-[[methyl-[(1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]amino]methyl]benzonitrile 4-[[methyl-[(1-methyl-4-oxo-5H-p…

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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) 0.60 5.87 -17.19 1 7 0 91 308.345 4 ↓
Lo Low (pH 4.5-6) 0.60 8.19 -72.24 2 7 1 92 309.353 4 ↓

Analogs

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Popular Name: 6-[[2-furylmethyl(2-methoxyethyl)amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[2-furylmethyl(2-methoxyethyl…

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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) 0.08 3.36 -12.24 1 8 0 89 317.349 7 ↓
Lo Low (pH 4.5-6) 0.08 5.87 -51.67 2 8 1 90 318.357 7 ↓

Analogs

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Popular Name: 6-[[benzyl-[(1S)-1-cyclopropylethyl]amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[benzyl-[(1S)-1-cyclopropylet…

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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) 2.04 7.71 -12.34 1 6 0 67 337.427 6 ↓
Mid Mid (pH 6-8) 2.50 7.29 -44.7 1 6 0 71 337.427 6 ↓
Mid Mid (pH 6-8) 2.04 9.44 -55.27 2 6 1 68 338.435 6 ↓

Analogs

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Popular Name: 6-[[benzyl-[(1R)-1-cyclopropylethyl]amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[benzyl-[(1R)-1-cyclopropylet…

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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) 2.04 7.94 -12.03 1 6 0 67 337.427 6 ↓
Mid Mid (pH 6-8) 2.50 7.25 -47.33 1 6 0 71 337.427 6 ↓
Mid Mid (pH 6-8) 2.04 9.73 -53.75 2 6 1 68 338.435 6 ↓

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-[[4-(4-methylthiazol-2-yl)piperazin-1-yl]methyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-methyl-6-[[4-(4-methylthiazol-…

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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) 0.31 4.99 -15.27 1 8 0 83 345.432 3 ↓
Mid Mid (pH 6-8) 0.31 7.17 -62.99 2 8 1 84 346.44 3 ↓
Mid Mid (pH 6-8) 0.76 4.56 -48.18 1 8 0 87 345.432 3 ↓

Analogs

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Popular Name: 6-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-1-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 6-[[cyclopropyl-[(4-ethylphenyl)…

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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) 2.12 8.4 -11.54 1 6 0 67 337.427 6 ↓
Mid Mid (pH 6-8) 2.12 10.45 -51.88 2 6 1 68 338.435 6 ↓
Mid Mid (pH 6-8) 2.58 7.26 -47.42 1 6 0 71 337.427 6 ↓

Analogs

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Popular Name: N-[(3S)-1-[(1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-3-piperidyl]methanesulfonamide N-[(3S)-1-[(1-methyl-4-oxo-5H-py…

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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) -1.01 -0.19 -21.34 2 9 0 113 340.409 4 ↓
Mid Mid (pH 6-8) -1.01 2.01 -73.05 3 9 1 114 341.417 4 ↓
Mid Mid (pH 6-8) -0.55 -0.62 -58.92 2 9 0 117 340.409 4 ↓

Parameters Provided:

ring.id = 1171
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 = 1171 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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