UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.03 7.37 -8.73 0 7 0 92 323.356 4 ↓

Analogs

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Popular Name: 6-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-propyl-pyridine-3-carboxamide 6-(2-ethyl-5,7-dihydropyrrolo[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) 1.21 6.08 -11.01 1 6 0 71 311.389 5 ↓
Lo Low (pH 4.5-6) 1.21 6.49 -41.24 2 6 1 72 312.397 5 ↓

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) 1.71 8.24 -8.55 0 6 0 68 312.373 5 ↓
Lo Low (pH 4.5-6) 1.71 8.64 -40.31 1 6 1 69 313.381 5 ↓

Analogs

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Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyridine-3-carbonitrile 2-(2-tert-butyl-5,7-dihydropyrro…

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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) 1.99 7.58 -10.1 0 5 0 66 279.347 2 ↓

Analogs

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Popular Name: 1-[6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-pyridyl]ethanone 1-[6-(2-tert-butyl-5,7-dihydropy…

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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 7.98 -9.86 0 5 0 59 296.374 3 ↓
Lo Low (pH 4.5-6) 2.18 8.46 -39.44 1 5 1 60 297.382 3 ↓

Analogs

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Popular Name: 2-(2-isobutyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-pyridine-3-carboxamide 2-(2-isobutyl-5,7-dihydropyrrolo…

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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 6.67 -13.74 1 6 0 71 311.389 4 ↓
Lo Low (pH 4.5-6) 1.02 7.13 -43.98 2 6 1 72 312.397 4 ↓

Analogs

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Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-6-methyl-pyridine-3-carbonitrile 2-(2-tert-butyl-5,7-dihydropyrro…

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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 8.18 -9.64 0 5 0 66 293.374 2 ↓

Analogs

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Popular Name: 2-isobutyl-6-[3-(trifluoromethyl)-2-pyridyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-isobutyl-6-[3-(trifluoromethyl…

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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) 2.72 8.83 -8.14 0 4 0 42 322.334 4 ↓

Analogs

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Popular Name: 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyridine-2-carbonitrile 6-(2-tert-butyl-5,7-dihydropyrro…

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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 7.89 -10.12 0 5 0 66 279.347 2 ↓

Analogs

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Popular Name: 2-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4,6-dimethyl-pyridine-3-carbonitrile 2-(2-ethyl-5,7-dihydropyrrolo[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) 1.65 7.34 -9.8 0 5 0 66 279.347 2 ↓

Analogs

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Popular Name: 2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyridine-3-carboxamide 2-(2-tert-butyl-5,7-dihydropyrro…

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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 5.15 -13.95 2 6 0 85 297.362 3 ↓
Lo Low (pH 4.5-6) 1.05 5.62 -44.01 3 6 1 86 298.37 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) 2.04 9.8 -10.36 0 6 0 68 326.4 6 ↓
Lo Low (pH 4.5-6) 2.04 10.29 -41.64 1 6 1 69 327.408 6 ↓

Analogs

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Popular Name: 2-tert-butyl-6-[6-(trifluoromethyl)-2-pyridyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-[6-(trifluorometh…

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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) 3.25 8.59 -8.33 0 4 0 42 322.334 3 ↓

Analogs

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Popular Name: 2-tert-butyl-6-[4-(trifluoromethyl)-2-pyridyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-[4-(trifluorometh…

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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) 3.13 8.57 -6.29 0 4 0 42 322.334 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) 2.49 9.14 -8.35 0 6 0 68 326.4 5 ↓
Lo Low (pH 4.5-6) 2.49 9.55 -38.84 1 6 1 69 327.408 5 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(3-fluoro-2-pyridyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine 2-tert-butyl-6-(3-fluoro-2-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) 2.40 7.54 -7.28 0 4 0 42 272.327 2 ↓
Lo Low (pH 4.5-6) 2.40 7.94 -36.38 1 4 1 43 273.335 2 ↓

Analogs

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Popular Name: 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-chloro-pyridine-3-carboxylic 6-(2-tert-butyl-5,7-dihydropyrro…

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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) 2.46 8.35 -43.73 0 6 -1 82 331.783 3 ↓
Lo Low (pH 4.5-6) 2.46 8.73 -39.44 1 6 0 83 332.791 3 ↓

Parameters Provided:

ring.id = 526708
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 = 526708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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