UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12231338
12231338

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-(…

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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) -0.06 -0.16 -9.87 1 9 0 100 318.337 4 ↓
Mid Mid (pH 6-8) -0.06 0.03 -34.38 2 9 1 101 319.345 4 ↓

Analogs

12231335
12231335

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-(…

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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) 0.32 -0.17 -9.74 1 9 0 100 332.364 5 ↓
Mid Mid (pH 6-8) 0.32 0.02 -34.25 2 9 1 101 333.372 5 ↓

Analogs

6447499
6447499

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-1,3-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-e…

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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) 1.35 2.52 -9.06 0 8 0 80 302.338 2 ↓
Mid Mid (pH 6-8) 1.35 2.68 -31.48 1 8 1 81 303.346 2 ↓

Analogs

6447499
6447499

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-isopropyl-1,3-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-i…

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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) 1.71 2.85 -8.81 0 8 0 80 316.365 2 ↓
Mid Mid (pH 6-8) 1.71 3.01 -30.65 1 8 1 81 317.373 2 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-isobutyl-1,3-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-i…

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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) 2.10 2.86 -8.51 0 8 0 80 330.392 3 ↓
Mid Mid (pH 6-8) 2.10 3.02 -30.76 1 8 1 81 331.4 3 ↓

Analogs

12231367
12231367

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-1,3-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-(…

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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 1.82 -9.84 0 9 0 89 332.364 4 ↓
Mid Mid (pH 6-8) 0.96 1.98 -33.28 1 9 1 90 333.372 4 ↓

Analogs

12231365
12231365

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1,3-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-(…

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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) 1.33 1.81 -9.78 0 9 0 89 346.391 5 ↓
Mid Mid (pH 6-8) 1.33 1.97 -33.19 1 9 1 90 347.399 5 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-3,7-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-e…

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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) 1.35 2.6 -9.21 0 8 0 80 302.338 2 ↓
Mid Mid (pH 6-8) 1.35 2.79 -31.73 1 8 1 81 303.346 2 ↓

Analogs

12515948
12515948

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-isobutyl-3,7-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-i…

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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) 2.10 2.87 -8.7 0 8 0 80 330.392 3 ↓
Mid Mid (pH 6-8) 2.10 3.06 -31.11 1 8 1 81 331.4 3 ↓

Analogs

11613311
11613311

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-(2-ethoxyethyl)-3,7-dimethyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-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) 1.33 2.26 -10.54 0 9 0 89 346.391 5 ↓
Mid Mid (pH 6-8) 1.33 2.45 -32.19 1 9 1 90 347.399 5 ↓

Analogs

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Popular Name: 1-acetonyl-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-purine-2,6-dione 1-acetonyl-8-(3,5-dimethylpyrazo…

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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) 0.52 3.09 -14.78 0 9 0 97 330.348 3 ↓
Mid Mid (pH 6-8) 0.52 3.28 -35.64 1 9 1 98 331.356 3 ↓

Analogs

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Popular Name: methyl 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) 0.84 3.82 -13.49 0 10 0 106 346.347 4 ↓
Mid Mid (pH 6-8) 0.84 4.01 -35.62 1 10 1 107 347.355 4 ↓

Analogs

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) -0.29 -0.23 -16.5 2 10 0 123 331.336 3 ↓
Mid Mid (pH 6-8) -0.29 -0.04 -37.32 3 10 1 124 332.344 3 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1,7-diethyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1,7…

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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 2.81 -8.97 0 8 0 80 316.365 3 ↓
Mid Mid (pH 6-8) 1.73 2.97 -31.04 1 8 1 81 317.373 3 ↓

Analogs

12516011
12516011

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-1-isobutyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-e…

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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) 2.47 3.08 -8.49 0 8 0 80 344.419 4 ↓
Mid Mid (pH 6-8) 2.47 3.24 -30.36 1 8 1 81 345.427 4 ↓

Analogs

11613316
11613316

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-(2-ethoxyethyl)-7-ethyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-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) 1.71 2.47 -10.39 0 9 0 89 360.418 6 ↓
Mid Mid (pH 6-8) 1.71 2.63 -31.35 1 9 1 90 361.426 6 ↓

Analogs

12516041
12516041

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Popular Name: methyl 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) 1.21 4.03 -13.23 0 10 0 106 360.374 5 ↓
Mid Mid (pH 6-8) 1.21 4.19 -34.76 1 10 1 107 361.382 5 ↓

Analogs

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-7-ethyl-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) 0.08 -0.02 -16.28 2 10 0 123 345.363 4 ↓
Mid Mid (pH 6-8) 0.08 0.14 -36.48 3 10 1 124 346.371 4 ↓

Analogs

12231637
12231637

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Popular Name: methyl 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) 1.71 4.1 -13.23 0 10 0 106 374.401 6 ↓
Mid Mid (pH 6-8) 1.71 4.26 -34.75 1 10 1 107 375.409 6 ↓

Analogs

12231640
12231640

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-propyl-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) 0.58 0.04 -16.4 2 10 0 123 359.39 5 ↓
Mid Mid (pH 6-8) 0.58 0.2 -36.47 3 10 1 124 360.398 5 ↓

Analogs

6447499
6447499

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-isopropyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-e…

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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) 2.09 3.1 -8.66 0 8 0 80 330.392 3 ↓
Mid Mid (pH 6-8) 2.09 3.25 -30.29 1 8 1 81 331.4 3 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-(2-ethoxyethyl)-7-isopropyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-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) 2.07 2.8 -10.18 0 9 0 89 374.445 6 ↓
Mid Mid (pH 6-8) 2.07 2.96 -30.6 1 9 1 90 375.453 6 ↓

Analogs

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Popular Name: methyl 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) 1.57 4.36 -13.01 0 10 0 106 374.401 5 ↓
Mid Mid (pH 6-8) 1.57 4.52 -34.12 1 10 1 107 375.409 5 ↓

Analogs

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-7-isopropyl-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) 0.44 0.3 -16.15 2 10 0 123 359.39 4 ↓
Mid Mid (pH 6-8) 0.44 0.47 -35.79 3 10 1 124 360.398 4 ↓

Analogs

12231660
12231660

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Popular Name: methyl 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) 2.27 4.22 -13.21 0 10 0 106 388.428 7 ↓
Mid Mid (pH 6-8) 2.27 4.38 -34.85 1 10 1 107 389.436 7 ↓

Analogs

12231664
12231664

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Popular Name: 2-[7-butyl-8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[7-butyl-8-(3,5-dimethylpyrazo…

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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) 1.14 0.16 -16.33 2 10 0 123 373.417 6 ↓
Mid Mid (pH 6-8) 1.14 0.32 -36.6 3 10 1 124 374.425 6 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-isobutyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-e…

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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) 2.47 3.08 -8.72 0 8 0 80 344.419 4 ↓
Mid Mid (pH 6-8) 2.47 3.24 -30.45 1 8 1 81 345.427 4 ↓

Analogs

11613317
11613317

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-isobutyl-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-i…

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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 2.75 -10.11 0 9 0 89 374.445 6 ↓
Mid Mid (pH 6-8) 2.08 2.91 -31.1 1 9 1 90 375.453 6 ↓

Analogs

12231494
12231494

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Popular Name: methyl 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) 1.96 4.37 -12.57 0 10 0 106 388.428 6 ↓
Mid Mid (pH 6-8) 1.96 4.53 -34.11 1 10 1 107 389.436 6 ↓

Analogs

12231496
12231496

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-7-isobutyl-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) 0.83 0.31 -15.73 2 10 0 123 373.417 5 ↓
Mid Mid (pH 6-8) 0.83 0.47 -35.76 3 10 1 124 374.425 5 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-isopentyl-1-(2-methoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-i…

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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) 2.61 2.99 -10.14 0 9 0 89 388.472 7 ↓
Mid Mid (pH 6-8) 2.61 3.14 -31.41 1 9 1 90 389.48 7 ↓

Analogs

12231580
12231580

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Popular Name: methyl 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) 2.49 4.53 -12.99 0 10 0 106 402.455 7 ↓
Mid Mid (pH 6-8) 2.49 4.69 -34.64 1 10 1 107 403.463 7 ↓

Analogs

12231582
12231582

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-7-isopentyl-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) 1.36 9.63 -16.15 2 10 0 123 387.444 6 ↓
Mid Mid (pH 6-8) 1.36 0.63 -36.55 3 10 1 124 388.452 6 ↓

Analogs

12231885
12231885

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-ethyl-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-e…

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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) 1.33 2.11 -9.63 0 9 0 89 346.391 5 ↓
Mid Mid (pH 6-8) 1.33 2.27 -32.81 1 9 1 90 347.399 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-1-isobutyl-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-1-i…

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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 2.37 -9.11 0 9 0 89 374.445 6 ↓
Mid Mid (pH 6-8) 2.08 2.53 -32.14 1 9 1 90 375.453 6 ↓

Analogs

12231904
12231904

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Popular Name: methyl 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) 0.82 3.33 -13.83 0 11 0 115 390.4 7 ↓
Mid Mid (pH 6-8) 0.82 3.49 -36.53 1 11 1 116 391.408 7 ↓

Analogs

12231908
12231908

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) -0.31 -0.73 -16.92 2 11 0 132 375.389 6 ↓
Mid Mid (pH 6-8) -0.31 -0.57 -38.16 3 11 1 133 376.397 6 ↓

Analogs

12231834
12231834
11613321
11613321

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-1-ethyl-3-methyl-purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-(…

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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) 1.71 2.1 -9.63 0 9 0 89 360.418 6 ↓
Mid Mid (pH 6-8) 1.71 2.26 -32.73 1 9 1 90 361.426 6 ↓

Analogs

12231874
12231874

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Popular Name: methyl 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) 1.20 3.32 -13.89 0 11 0 115 404.427 8 ↓
Mid Mid (pH 6-8) 1.20 3.48 -36.56 1 11 1 116 405.435 8 ↓

Analogs

12231877
12231877

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Popular Name: 2-[8-(3,5-dimethylpyrazol-1-yl)-7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-purin-1-yl]acetamide 2-[8-(3,5-dimethylpyrazol-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) 0.07 -0.74 -16.95 2 11 0 132 389.416 7 ↓
Mid Mid (pH 6-8) 0.07 -0.58 -38.18 3 11 1 133 390.424 7 ↓

Analogs

12517980
12517980

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Popular Name: 7-(2-ethoxyethyl)-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 7-(2-ethoxyethyl)-3-methyl-8-(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) 0.70 0.13 -9.81 1 9 0 100 346.391 5 ↓
Mid Mid (pH 6-8) 0.70 0.32 -33.63 2 9 1 101 347.399 5 ↓

Analogs

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Popular Name: 7-(2-methoxyethyl)-1,3-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 7-(2-methoxyethyl)-1,3-dimethyl-…

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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) 1.33 2.12 -9.81 0 9 0 89 346.391 4 ↓
Mid Mid (pH 6-8) 1.33 2.28 -32.62 1 9 1 90 347.399 4 ↓

Analogs

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Popular Name: 1-butyl-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 1-butyl-3,7-dimethyl-8-(3,4,5-tr…

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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) 2.79 3.09 -9.02 0 8 0 80 344.419 4 ↓
Mid Mid (pH 6-8) 2.79 3.28 -31.09 1 8 1 81 345.427 4 ↓

Analogs

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Popular Name: 1-(3,3-dimethyl-2-oxo-butyl)-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 1-(3,3-dimethyl-2-oxo-butyl)-3,7…

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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) 2.22 4.18 -13.89 0 9 0 97 386.456 4 ↓
Mid Mid (pH 6-8) 2.22 4.36 -34.22 1 9 1 98 387.464 4 ↓

Analogs

12231959
12231959

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Popular Name: methyl 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) 1.21 4.12 -13.48 0 10 0 106 360.374 4 ↓
Mid Mid (pH 6-8) 1.21 4.31 -35.05 1 10 1 107 361.382 4 ↓

Analogs

12231957
12231957

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Popular Name: ethyl ethyl

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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 4.09 -13.28 0 10 0 106 374.401 5 ↓
Mid Mid (pH 6-8) 1.59 4.28 -34.78 1 10 1 107 375.409 5 ↓

Analogs

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Popular Name: 2-[3,7-dimethyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)purin-1-yl]acetamide 2-[3,7-dimethyl-2,6-dioxo-8-(3,4…

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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 0.07 -16.6 2 10 0 123 345.363 3 ↓
Mid Mid (pH 6-8) 0.08 0.26 -36.77 3 10 1 124 346.371 3 ↓

Analogs

12518080
12518080

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Popular Name: 1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 1-(2-ethoxyethyl)-7-ethyl-3-meth…

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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) 2.09 2.77 -10.39 0 9 0 89 374.445 6 ↓
Mid Mid (pH 6-8) 2.09 2.93 -30.83 1 9 1 90 375.453 6 ↓

Analogs

12518083
12518083

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Popular Name: ethyl ethyl

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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) 1.96 4.3 -13.08 0 10 0 106 388.428 6 ↓
Mid Mid (pH 6-8) 1.96 4.46 -33.88 1 10 1 107 389.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[7-ethyl-3-methyl-2,6-dioxo-8-(3,4,5-trimethylpyrazol-1-yl)purin-1-yl]acetamide 2-[7-ethyl-3-methyl-2,6-dioxo-8-…

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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) 0.46 8.15 -16.46 2 10 0 123 359.39 4 ↓
Mid Mid (pH 6-8) 0.46 0.43 -35.93 3 10 1 124 360.398 4 ↓

Parameters Provided:

ring.id = 96934
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 = 96934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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