UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridyl)acetamid 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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) 4.57 12.43 -26.49 2 9 0 111 475.549 9 ↓
Lo Low (pH 4.5-6) 4.57 12.12 -46.08 3 9 1 112 476.557 9 ↓

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(3-hydroxy-2-pyridyl)acetami 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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) 3.85 9.05 -26.04 3 10 0 131 477.521 9 ↓
Lo Low (pH 4.5-6) 3.85 8.74 -46.81 4 10 1 132 478.529 9 ↓

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(2-pyridyl)acetamide 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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) 4.12 11.78 -26.63 2 9 0 111 461.522 9 ↓
Lo Low (pH 4.5-6) 4.12 11.47 -46.97 3 9 1 112 462.53 9 ↓

Analogs

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Popular Name: 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(5-methyl-2-pyridyl)ace 2-[4-(1-methyl-2,4-dioxo-3-propy…

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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) 3.69 10.75 -26.46 2 9 0 111 447.495 7 ↓
Lo Low (pH 4.5-6) 3.69 10.43 -45.74 3 9 1 112 448.503 7 ↓

Analogs

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Popular Name: N-(3-hydroxy-2-pyridyl)-2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]ac N-(3-hydroxy-2-pyridyl)-2-[4-(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) 2.97 7.36 -26.28 3 10 0 131 449.467 7 ↓
Lo Low (pH 4.5-6) 2.97 7.04 -46.8 4 10 1 132 450.475 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1-methyl-2,4-dioxo-3-propyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(3-methyl-2-pyridyl)ace 2-[4-(1-methyl-2,4-dioxo-3-propy…

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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) 3.64 10.87 -26.73 2 9 0 111 447.495 7 ↓
Lo Low (pH 4.5-6) 3.64 10.56 -45.2 3 9 1 112 448.503 7 ↓

Analogs

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Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(6-methyl-2-pyridyl)acetamid 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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) 4.17 12.38 -26.75 2 9 0 111 475.549 9 ↓
Lo Low (pH 4.5-6) 4.17 12.09 -46.08 3 9 1 112 476.557 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]-N-(4-methyl-2-pyridyl)acetamid 2-[4-(2,4-dioxo-1,3-dipropyl-5H-…

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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) 4.52 12.45 -26.21 2 9 0 111 475.549 9 ↓
Lo Low (pH 4.5-6) 4.52 12.14 -45.5 3 9 1 112 476.557 9 ↓

Analogs

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Popular Name: N-(4,6-dimethyl-2-pyridyl)-2-[4-(2,4-dioxo-1,3-dipropyl-5H-pyrrolo[5,4-e]pyrimidin-6-yl)phenoxy]acet N-(4,6-dimethyl-2-pyridyl)-2-[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) 4.96 13.05 -26.37 2 9 0 111 489.576 9 ↓
Lo Low (pH 4.5-6) 4.96 12.76 -44.33 3 9 1 112 490.584 9 ↓

Parameters Provided:

ring.id = 224157
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 = 224157 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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