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Analogs

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Popular Name: 1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole 1,2,3,4,6,7,8,9-octahydropyrazin…

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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) 0.76 3.79 -24.19 2 3 1 31 178.259 0 ↓
Lo Low (pH 4.5-6) 0.76 4.73 -49.04 2 3 1 34 178.259 0 ↓

Analogs

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Popular Name: (7R)-7-propyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-propyl-1,2,3,4,6,7,8,9-oc…

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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) 2.30 5.81 -24.25 2 3 1 31 220.34 2 ↓
Lo Low (pH 4.5-6) 2.30 6.75 -48.88 2 3 1 34 220.34 2 ↓

Analogs

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Popular Name: (7S)-7-propyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-propyl-1,2,3,4,6,7,8,9-oc…

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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) 2.30 5.81 -24.26 2 3 1 31 220.34 2 ↓
Lo Low (pH 4.5-6) 2.30 6.75 -48.87 2 3 1 34 220.34 2 ↓

Analogs

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Popular Name: (7R)-7-phenyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-phenyl-1,2,3,4,6,7,8,9-oc…

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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 7.26 -26.68 2 3 1 31 254.357 1 ↓
Lo Low (pH 4.5-6) 2.56 8.18 -49.82 2 3 1 34 254.357 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-phenyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-phenyl-1,2,3,4,6,7,8,9-oc…

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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 7.25 -26.7 2 3 1 31 254.357 1 ↓
Lo Low (pH 4.5-6) 2.56 8.18 -49.82 2 3 1 34 254.357 1 ↓

Analogs

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Popular Name: (7R)-7-tert-butyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-tert-butyl-1,2,3,4,6,7,8,…

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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) 2.56 5.85 -24.42 2 3 1 31 234.367 1 ↓
Lo Low (pH 4.5-6) 2.56 6.78 -48.93 2 3 1 34 234.367 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-tert-butyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-tert-butyl-1,2,3,4,6,7,8,…

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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) 2.56 5.85 -24.45 2 3 1 31 234.367 1 ↓
Lo Low (pH 4.5-6) 2.56 6.78 -48.91 2 3 1 34 234.367 1 ↓

Analogs

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Popular Name: (7R)-7-ethyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-ethyl-1,2,3,4,6,7,8,9-oct…

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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) 1.74 5.04 -24.1 2 3 1 31 206.313 1 ↓
Lo Low (pH 4.5-6) 1.74 5.98 -48.91 2 3 1 34 206.313 1 ↓

Analogs

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Popular Name: (7S)-7-ethyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-ethyl-1,2,3,4,6,7,8,9-oct…

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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) 1.74 5.04 -24.08 2 3 1 31 206.313 1 ↓
Lo Low (pH 4.5-6) 1.74 5.98 -48.9 2 3 1 34 206.313 1 ↓

Analogs

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Popular Name: (7R)-7-(1,1-dimethylpropyl)-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-(1,1-dimethylpropyl)-1,2,…

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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) 2.90 6.33 -24.51 2 3 1 31 248.394 2 ↓
Lo Low (pH 4.5-6) 2.90 7.26 -48.91 2 3 1 34 248.394 2 ↓

Analogs

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Popular Name: (7S)-7-(1,1-dimethylpropyl)-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-(1,1-dimethylpropyl)-1,2,…

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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) 2.90 6.33 -24.49 2 3 1 31 248.394 2 ↓
Lo Low (pH 4.5-6) 2.90 7.26 -48.88 2 3 1 34 248.394 2 ↓

Analogs

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Popular Name: (7R)-7-methyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-methyl-1,2,3,4,6,7,8,9-oc…

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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) 1.23 4.41 -23.84 2 3 1 31 192.286 0 ↓
Lo Low (pH 4.5-6) 1.23 5.34 -48.87 2 3 1 34 192.286 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-methyl-1,2,3,4,6,7,8,9-oc…

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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) 1.23 4.4 -23.86 2 3 1 31 192.286 0 ↓
Lo Low (pH 4.5-6) 1.23 5.34 -48.85 2 3 1 34 192.286 0 ↓

Analogs

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Popular Name: (7R)-7-isopropyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7R)-7-isopropyl-1,2,3,4,6,7,8,9…

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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) 2.74 5.54 -24.28 2 3 1 31 220.34 1 ↓
Lo Low (pH 4.5-6) 2.74 6.47 -48.94 2 3 1 34 220.34 1 ↓

Analogs

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Popular Name: (7S)-7-isopropyl-1,2,3,4,6,7,8,9-octahydropyrazino[1,2-a]benzimidazole (7S)-7-isopropyl-1,2,3,4,6,7,8,9…

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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) 2.74 5.54 -24.28 2 3 1 31 220.34 1 ↓
Lo Low (pH 4.5-6) 2.74 6.47 -48.93 2 3 1 34 220.34 1 ↓

Parameters Provided:

ring.id = 147249
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 = 147249 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=147249&filter.purchasability=annotated

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