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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16475652
16475652

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Popular Name: 7-[(4-bromophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-purine-2,6-dio 7-[(4-bromophenyl)methyl]-8-[[(2…

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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) 2.95 8.95 -10.34 0 8 0 74 476.375 4 ↓

Analogs

16475652
16475652

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Popular Name: 7-[(4-bromophenyl)methyl]-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-purine-2,6-dio 7-[(4-bromophenyl)methyl]-8-[[(2…

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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) 2.95 8.91 -10.71 0 8 0 74 476.375 4 ↓

Analogs

12532305
12532305

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Popular Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione 8-[[(2R,6R)-2,6-dimethylmorpholi…

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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) 2.54 9.38 -10.29 0 8 0 74 411.506 4 ↓

Analogs

12532305
12532305

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Popular Name: 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-(o-tolylmethyl)purine-2,6-dione 8-[[(2S,6S)-2,6-dimethylmorpholi…

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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) 2.54 9.3 -9.63 0 8 0 74 411.506 4 ↓

Analogs

12541153
12541153

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Popular Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione 8-[[(2R,6R)-2,6-dimethylmorpholi…

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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) 2.56 8.99 -10.19 0 8 0 74 411.506 4 ↓

Analogs

12541153
12541153

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Popular Name: 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-7-(m-tolylmethyl)purine-2,6-dione 8-[[(2S,6S)-2,6-dimethylmorpholi…

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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) 2.56 8.98 -10.22 0 8 0 74 411.506 4 ↓

Analogs

12539107
12539107

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Popular Name: 8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-purine-2, 8-[[(2R,6R)-2,6-dimethylmorpholi…

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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) 2.96 9.7 -10.31 0 8 0 74 425.533 4 ↓

Analogs

12539107
12539107

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Popular Name: 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-purine-2, 8-[[(2S,6S)-2,6-dimethylmorpholi…

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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) 2.96 9.28 -9.21 0 8 0 74 425.533 4 ↓

Analogs

12541148
12541148

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Popular Name: BRD-A22250144-001-03-3 BRD-A22250144-001-03-3

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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) 2.59 9.25 -10.66 0 8 0 74 411.506 4 ↓

Analogs

12541148
12541148

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Popular Name: BRD-A22250144-001-03-3 BRD-A22250144-001-03-3

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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) 2.59 9.26 -10.76 0 8 0 74 411.506 4 ↓

Analogs

12532113
12532113

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Popular Name: 7-[(2,4-dichlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-purine-2, 7-[(2,4-dichlorophenyl)methyl]-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) 3.42 10.61 -11.58 0 8 0 74 466.369 4 ↓

Analogs

12532113
12532113

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Popular Name: 7-[(2,4-dichlorophenyl)methyl]-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-dimethyl-purine-2, 7-[(2,4-dichlorophenyl)methyl]-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) 3.42 9.94 -13.19 0 8 0 74 466.369 4 ↓

Analogs

20235265
20235265
20235275
20235275

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Popular Name: 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-purine-2, 8-[[(2S,6R)-2,6-dimethylmorpholi…

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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) 2.96 8.95 -9.28 0 8 0 74 425.533 4 ↓
Mid Mid (pH 6-8) 2.96 11.9 -134.66 2 8 2 77 427.549 4 ↓
Mid Mid (pH 6-8) 2.96 11.36 -56.84 1 8 1 76 426.541 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(o-tolylmethyl)purine-2,6-dione 8-[[(2S,6R)-2,6-dimethylmorpholi…

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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) 1.53 6.82 -10.51 1 8 0 85 397.479 4 ↓
Mid Mid (pH 6-8) 1.53 9.59 -133.39 3 8 2 88 399.495 4 ↓
Mid Mid (pH 6-8) 1.53 9.23 -54.99 2 8 1 86 398.487 4 ↓

Parameters Provided:

ring.id = 67256
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 = 67256 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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