UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25935115
25935115

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Popular Name: 4-[4-(3,3-dimethylbutyl)piperazin-1-yl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[4-(3,3-dimethylbutyl)piperazi…

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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) 2.18 9.68 -44.28 1 6 1 51 303.434 4 ↓
Hi High (pH 8-9.5) 2.18 7.47 -6.32 0 6 0 50 302.426 4 ↓

Analogs

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Popular Name: 4-(4-isobutylpiperazin-1-yl)-1-methyl-pyrazolo[3,4-d]pyrimidine 4-(4-isobutylpiperazin-1-yl)-1-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) 1.33 8.71 -41.95 1 6 1 51 275.38 3 ↓
Hi High (pH 8-9.5) 1.33 6.77 -6.29 0 6 0 50 274.372 3 ↓

Analogs

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Popular Name: N-methyl-2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide N-methyl-2-[4-(1-methylpyrazolo[…

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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) -0.19 2.83 -12.27 1 8 0 79 289.343 3 ↓
Lo Low (pH 4.5-6) -0.19 4.98 -46.39 2 8 1 80 290.351 3 ↓

Analogs

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Popular Name: N-isopropyl-2-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxo-acetamide N-isopropyl-2-[4-(1-methylpyrazo…

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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 4.76 -9.39 1 9 0 96 331.38 3 ↓

Analogs

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Popular Name: N-ethyl-4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide N-ethyl-4-(1-methylpyrazolo[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) 0.78 5.39 -12.43 1 8 0 79 289.343 2 ↓

Analogs

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Popular Name: 4-(4-isopentylpiperazin-1-yl)-1-methyl-pyrazolo[3,4-d]pyrimidine 4-(4-isopentylpiperazin-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) 1.86 9.31 -43.82 1 6 1 51 289.407 4 ↓
Hi High (pH 8-9.5) 1.86 7.09 -6.37 0 6 0 50 288.399 4 ↓

Analogs

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Popular Name: 4-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3R)-3-ethyl-4-(2-methoxyethy…

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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) 1.05 7.82 -39.74 1 7 1 61 305.406 5 ↓
Mid Mid (pH 6-8) 1.05 6.23 -7.32 0 7 0 59 304.398 5 ↓

Analogs

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Popular Name: 4-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3S)-3-ethyl-4-(2-methoxyethy…

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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) 1.05 7.51 -38.86 1 7 1 61 305.406 5 ↓
Mid Mid (pH 6-8) 1.05 5.26 -7.19 0 7 0 59 304.398 5 ↓

Analogs

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Popular Name: N-[(1S)-2-methoxy-1-methyl-ethyl]-4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide N-[(1S)-2-methoxy-1-methyl-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) 0.72 5.42 -11.55 1 9 0 88 333.396 4 ↓

Analogs

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Popular Name: N-[(1R)-2-methoxy-1-methyl-ethyl]-4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide N-[(1R)-2-methoxy-1-methyl-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) 0.72 5.43 -11.79 1 9 0 88 333.396 4 ↓

Analogs

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Popular Name: 2-[4-(3-bromo-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanol 2-[4-(3-bromo-1-methyl-pyrazolo[…

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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) 0.50 2.53 -7.6 1 7 0 70 341.213 3 ↓
Mid Mid (pH 6-8) 0.50 4.82 -38.62 2 7 1 72 342.221 3 ↓

Analogs

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Popular Name: 2-allylsulfanyl-1-[4-(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone 2-allylsulfanyl-1-[4-(1,6-dimeth…

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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) 0.78 8.31 -14.31 0 7 0 67 346.46 5 ↓

Analogs

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Popular Name: 4-[4-(2-methoxyethyl)piperazin-1-yl]-1,6-dimethyl-pyrazolo[3,4-d]pyrimidine 4-[4-(2-methoxyethyl)piperazin-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) 0.28 4.19 -7.81 0 7 0 59 290.371 4 ↓
Mid Mid (pH 6-8) 0.28 6.42 -41.11 1 7 1 61 291.379 4 ↓

Analogs

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Popular Name: 4-[4-(2-isopropoxyethyl)piperazin-1-yl]-1,6-dimethyl-pyrazolo[3,4-d]pyrimidine 4-[4-(2-isopropoxyethyl)piperazi…

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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 8.15 -41.17 1 7 1 61 319.433 5 ↓
Mid Mid (pH 6-8) 1.01 5.91 -7.54 0 7 0 59 318.425 5 ↓

Analogs

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Popular Name: 4-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3R)-4-(2-methoxyethyl)-3-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) 0.52 5.09 -7.67 0 7 0 59 290.371 4 ↓
Mid Mid (pH 6-8) 0.52 7.21 -39.34 1 7 1 61 291.379 4 ↓

Analogs

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Popular Name: 4-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3S)-4-(2-methoxyethyl)-3-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) 0.52 4.69 -7.34 0 7 0 59 290.371 4 ↓
Mid Mid (pH 6-8) 0.52 6.89 -38.5 1 7 1 61 291.379 4 ↓

Analogs

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Popular Name: 4-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]-1-methyl-pyrazolo[3,4-d]pyrimidine 4-[(3S)-4-(2-ethoxyethyl)-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) 0.89 7.86 -38.63 1 7 1 61 305.406 5 ↓
Mid Mid (pH 6-8) 0.89 5.66 -7.24 0 7 0 59 304.398 5 ↓

Analogs

41528695
41528695

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Popular Name: 1H-Pyrazolo[3,4-d]pyrimidine, 4-(4-methyl-1-piperazinyl)-3-(methylthio)- 1H-Pyrazolo[3,4-d]pyrimidine, 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) 0.86 6.57 -41.13 2 6 1 62 265.366 2 ↓
Mid Mid (pH 6-8) 0.86 4.22 -6.01 1 6 0 61 264.358 2 ↓

Analogs

41528692
41528692

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Popular Name: 1H-Pyrazolo[3,4-d]pyrimidine, 4-(4-ethyl-1-piperazinyl)-3-(methylthio)- 1H-Pyrazolo[3,4-d]pyrimidine, 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) 1.23 7.23 -39.72 2 6 1 62 279.393 3 ↓
Mid Mid (pH 6-8) 1.23 5.02 -5.81 1 6 0 61 278.385 3 ↓

Analogs

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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) 1.31 6.37 -9.18 1 8 0 87 322.394 4 ↓

Analogs

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Popular Name: 3-methylsulfanyl-4-(4-methylsulfonylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine 3-methylsulfanyl-4-(4-methylsulf…

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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 3.2 -12.43 1 8 0 95 328.423 3 ↓

Analogs

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Popular Name: 3-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-ol 3-[4-(1-methylpyrazolo[3,4-d]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) -0.16 4.68 -45.42 2 7 1 72 277.352 4 ↓
Mid Mid (pH 6-8) -0.16 2.47 -8.7 1 7 0 70 276.344 4 ↓

Analogs

20867026
20867026

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Popular Name: 6-chloro-1-methyl-4-piperazin-1-yl-pyrazolo[3,4-d]pyrimidine 6-chloro-1-methyl-4-piperazin-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) 0.61 4.18 -49.1 2 6 1 63 253.717 1 ↓
Hi High (pH 8-9.5) 0.61 2.87 -6.41 1 6 0 59 252.709 1 ↓

Analogs

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Popular Name: N,N-diethyl-4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide N,N-diethyl-4-(1-methylpyrazolo[…

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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) 0.85 7.51 -12.49 0 8 0 70 317.397 3 ↓

Parameters Provided:

ring.id = 52252
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 = 52252 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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