UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21313973
21313973
21313978
21313978
1268879
1268879
1268880
1268880

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Popular Name: 8-[(3S,5R)-3,5-dimethyl-1-piperidyl]-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione 8-[(3S,5R)-3,5-dimethyl-1-piperi…

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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) 4.13 13.96 -9.07 0 7 0 65 395.507 3 ↓
Mid Mid (pH 6-8) 4.13 13.27 -34.05 1 7 1 66 396.515 3 ↓
Lo Low (pH 4.5-6) 4.13 14.24 -41 1 7 1 66 396.515 3 ↓

Analogs

4818616
4818616
4818613
4818613

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Popular Name: 7-[(4-chlorophenyl)methyl]-8-[(3S,5S)-3,5-dimethyl-1-piperidyl]-1,3-dimethyl-purine-2,6-dione 7-[(4-chlorophenyl)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) 4.38 12.59 -7.08 0 7 0 65 415.925 3 ↓
Mid Mid (pH 6-8) 4.38 13.08 -36.18 1 7 1 66 416.933 3 ↓

Analogs

4818616
4818616
4818613
4818613

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4-chlorophenyl)methyl]-8-[(3R,5R)-3,5-dimethyl-1-piperidyl]-1,3-dimethyl-purine-2,6-dione 7-[(4-chlorophenyl)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) 4.38 12.9 -7.5 0 7 0 65 415.925 3 ↓
Mid Mid (pH 6-8) 4.38 13.32 -37.36 1 7 1 66 416.933 3 ↓

Analogs

4818616
4818616
4818613
4818613

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(4-chlorophenyl)methyl]-8-[(3R,5S)-3,5-dimethyl-1-piperidyl]-1,3-dimethyl-purine-2,6-dione 7-[(4-chlorophenyl)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) 4.38 12.72 -7.5 0 7 0 65 415.925 3 ↓
Mid Mid (pH 6-8) 4.38 13.13 -36.35 1 7 1 66 416.933 3 ↓
Lo Low (pH 4.5-6) 4.38 14.43 -43.06 1 7 1 66 416.933 3 ↓

Analogs

629040
629040

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Popular Name: 1,3-dimethyl-8-(4-methyl-1-piperidyl)-7-(m-tolylmethyl)purine-2,6-dione 1,3-dimethyl-8-(4-methyl-1-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) 3.65 -0.55 -7.81 0 7 0 65 381.48 3 ↓
Mid Mid (pH 6-8) 3.65 -0.28 -34.16 1 7 1 66 382.488 3 ↓

Analogs

12374158
12374158
12374159
12374159
12438112
12438112
12531754
12531754
2595059
2595059

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Popular Name: 7-[(2-chlorophenyl)methyl]-8-(3,5-dimethyl-1-piperidyl)-1,3-dimethyl-purine-2,6-dione 7-[(2-chlorophenyl)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) 4.33 0.24 -6.89 0 7 0 65 415.925 3 ↓
Mid Mid (pH 6-8) 4.33 0.48 -32.79 1 7 1 66 416.933 3 ↓

Parameters Provided:

ring.id = 42619
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 = 42619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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