UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[3-(trifluoromethyl)ph 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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) 2.93 9.75 -22.03 1 6 0 70 445.441 5 ↓

Analogs

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Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-[3-(trifluoromethyl)ph 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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) 2.93 9.52 -16.38 1 6 0 70 445.441 5 ↓

Analogs

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Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(5-chloro-2,4-dimethox 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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) 2.71 8.09 -20.61 1 8 0 88 471.941 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(5-chloro-2,4-dimethox 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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) 2.71 7.86 -19.86 1 8 0 88 471.941 6 ↓

Analogs

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Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-2-fluoro-phen 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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 9.48 -13.19 1 6 0 70 474.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-2-fluoro-phen 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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 9.27 -14.58 1 6 0 70 474.33 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-3-methyl-phen 4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a…

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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 10 -18.78 1 6 0 70 470.367 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]-N-(4-bromo-3-methyl-phen 4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a…

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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 9.78 -17.51 1 6 0 70 470.367 4 ↓

Analogs

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Popular Name: N-(4-acetamidophenyl)-4-[[(9aR)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]ben N-(4-acetamidophenyl)-4-[[(9aR)-…

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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 7.67 -24.74 2 8 0 99 434.496 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-acetamidophenyl)-4-[[(9aS)-1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[2,1-c]pyrazin-2-yl]methyl]ben N-(4-acetamidophenyl)-4-[[(9aS)-…

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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 7.43 -24.33 2 8 0 99 434.496 5 ↓

Parameters Provided:

ring.id = 84341
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 = 84341 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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