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Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2S)-2-[(3R,11aR)-3-methyl-1,4-d…

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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) 3.05 11.32 -16.59 2 7 0 90 497.595 6 ↓

Analogs

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Popular Name: (2R)-2-[(3R,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2R)-2-[(3R,11aR)-3-methyl-1,4-d…

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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) 3.05 11.62 -16.48 2 7 0 90 497.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2S)-2-[(3S,11aR)-3-methyl-1,4-d…

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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) 3.05 11.59 -16.53 2 7 0 90 497.595 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S,11aR)-3-methyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4-h (2R)-2-[(3S,11aR)-3-methyl-1,4-d…

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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) 3.05 11.38 -16.58 2 7 0 90 497.595 6 ↓

Analogs

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Popular Name: (2S)-2-[(3R,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3R,11aR)-3-isobutyl-1,4…

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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) 3.87 12.42 -22.79 2 10 0 136 570.646 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3S,11aR)-3-isobutyl-1,4…

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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) 3.87 11.68 -15 2 10 0 136 570.646 9 ↓

Analogs

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Popular Name: (2S)-2-[(3R,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3R,11aS)-3-isobutyl-1,4…

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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) 3.87 12.54 -22.39 2 10 0 136 570.646 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-N-[2-(4 (2S)-2-[(3S,11aS)-3-isobutyl-1,4…

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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) 3.87 11.83 -14.83 2 10 0 136 570.646 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3R,11aR)-3-isobutyl-1,4…

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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) 3.66 11.29 -17.26 2 8 0 114 550.659 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aR)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3S,11aR)-3-isobutyl-1,4…

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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) 3.66 12.58 -20.63 2 8 0 114 550.659 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3R,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3R,11aS)-3-isobutyl-1,4…

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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) 3.66 13.28 -20.61 2 8 0 114 550.659 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(3S,11aS)-3-isobutyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-2-yl]-2-(4-cy (2S)-2-[(3S,11aS)-3-isobutyl-1,4…

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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) 3.66 12.1 -19.98 2 8 0 114 550.659 8 ↓

Parameters Provided:

ring.id = 197940
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 = 197940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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