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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

180667
180667

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Popular Name: 7-isobutyl-1,3-dimethyl-8-(1-piperidyl)purine-2,6-dione 7-isobutyl-1,3-dimethyl-8-(1-pip…

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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) 2.52 -0.89 -7.42 0 7 0 65 319.409 3 ↓
Mid Mid (pH 6-8) 2.52 -0.64 -33.08 1 7 1 66 320.417 3 ↓

Analogs

12232588
12232588
7425693
7425693
7425695
7425695

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Popular Name: 7-isobutyl-1,3-dimethyl-8-[(3R)-3-methyl-1-piperidyl]purine-2,6-dione 7-isobutyl-1,3-dimethyl-8-[(3R)-…

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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) 2.76 -1.09 -7.83 0 7 0 65 333.436 3 ↓
Mid Mid (pH 6-8) 2.76 -0.85 -30.84 1 7 1 66 334.444 3 ↓

Analogs

7425693
7425693
7425695
7425695
12232585
12232585

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Popular Name: 7-isobutyl-1,3-dimethyl-8-[(3S)-3-methyl-1-piperidyl]purine-2,6-dione 7-isobutyl-1,3-dimethyl-8-[(3S)-…

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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) 2.76 -1.11 -7.83 0 7 0 65 333.436 3 ↓
Mid Mid (pH 6-8) 2.76 -0.84 -31 1 7 1 66 334.444 3 ↓

Analogs

5728007
5728007

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Popular Name: pentyl pentyl

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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) 3.20 11.58 -10.79 0 9 0 91 391.472 8 ↓
Mid Mid (pH 6-8) 3.20 12.07 -36.13 1 9 1 93 392.48 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-isopropyl-1,3-dimethyl-8-piperidin-1-yl-3,7-dihydro-1H-purine-2,6-dione 7-isopropyl-1,3-dimethyl-8-piper…

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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) 2.13 -0.97 -6.55 0 7 0 65 305.382 2 ↓

Analogs

1279220
1279220
5071882
5071882

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Popular Name: 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-8-piperidino-xanthine 7-[(2S)-2,3-dihydroxypropyl]-1,3…

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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) 0.12 -6.81 -10.73 2 9 0 105 337.38 4 ↓

Analogs

1279220
1279220
5071882
5071882

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2R)-2,3-dihydroxypropyl]-1,3-dimethyl-8-piperidino-xanthine 7-[(2R)-2,3-dihydroxypropyl]-1,3…

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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) 0.12 -6.79 -12.12 2 9 0 105 337.38 4 ↓

Analogs

631634
631634

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Popular Name: 1-(7-hexyl-3-methyl-2,6-dioxo-purin-8-yl)piperidine-4-carboxamide 1-(7-hexyl-3-methyl-2,6-dioxo-pu…

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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) 1.42 6.98 -16.47 3 9 0 119 376.461 7 ↓

Analogs

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Popular Name: 8-(3,5-dimethyl-1-piperidyl)-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethyl-1-piperidyl)-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) 1.46 -2.92 -6.97 1 8 0 85 349.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3,5-dimethyl-1-piperidyl)-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione 8-(3,5-dimethyl-1-piperidyl)-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) 1.46 -2.85 -6.73 1 8 0 85 349.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-69588 LS-69588

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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) 1.28 -1.86 -35.98 1 9 1 82 362.458 5 ↓
Mid Mid (pH 6-8) 1.28 -1.58 -86.21 2 9 2 83 363.466 5 ↓

Parameters Provided:

ring.id = 78546
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 = 78546 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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