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Analogs

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Popular Name: [(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-methyl-6-(trifluoromethy [(3S,8aS)-3-methyl-3,4,6,7,8,8a-…

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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) 1.63 8 -45.05 1 4 1 38 328.358 2 ↓
Mid Mid (pH 6-8) 1.63 6.06 -7.84 0 4 0 36 327.35 2 ↓

Analogs

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Popular Name: [(3S,8aR)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[2-methyl-6-(trifluoromethy [(3S,8aR)-3-methyl-3,4,6,7,8,8a-…

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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) 1.63 7.69 -45.19 1 4 1 38 328.358 2 ↓
Mid Mid (pH 6-8) 1.63 5.48 -7.3 0 4 0 36 327.35 2 ↓

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-bromo-3-pyridyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.90 6.13 -41.88 1 4 1 38 311.203 1 ↓
Mid Mid (pH 6-8) 0.90 4 -5.96 0 4 0 36 310.195 1 ↓

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-bromo-3-pyridyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.90 6.12 -41.42 1 4 1 38 311.203 1 ↓
Mid Mid (pH 6-8) 0.90 3.89 -5.98 0 4 0 36 310.195 1 ↓

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylsulfanyl-3-pyridyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.84 6.73 -43.59 1 4 1 38 278.401 2 ↓
Mid Mid (pH 6-8) 0.84 4.6 -10.52 0 4 0 36 277.393 2 ↓

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylsulfanyl-3-pyridyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.84 6.64 -43.9 1 4 1 38 278.401 2 ↓
Mid Mid (pH 6-8) 0.84 4.41 -10.77 0 4 0 36 277.393 2 ↓

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methoxy-3-pyridyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.35 4.03 -44.62 1 5 1 47 262.333 2 ↓
Mid Mid (pH 6-8) 0.35 1.9 -8.27 0 5 0 46 261.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methoxy-3-pyridyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.35 4.02 -43.77 1 5 1 47 262.333 2 ↓
Mid Mid (pH 6-8) 0.35 1.69 -7.09 0 5 0 46 261.325 2 ↓

Analogs

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Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-thioxo-1H-pyridin-3-yl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.63 6.08 -72.07 1 4 0 38 263.366 1 ↓
Mid Mid (pH 6-8) 0.63 3.95 -59.35 0 4 -1 36 262.358 1 ↓
Mid Mid (pH 6-8) -0.10 6.49 -58.57 2 4 1 41 264.374 1 ↓

Analogs

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Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-thioxo-1H-pyridin-3-yl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.63 5.99 -72.66 1 4 0 38 263.366 1 ↓
Mid Mid (pH 6-8) 0.63 3.75 -59.78 0 4 -1 36 262.358 1 ↓
Mid Mid (pH 6-8) -0.10 6.45 -57.25 2 4 1 41 264.374 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridyl)methanone [(8aR)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.00 6.14 -45.03 1 4 1 38 246.334 1 ↓
Mid Mid (pH 6-8) 0.00 4.01 -9.33 0 4 0 36 245.326 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(6-methyl-3-pyridyl)methanone [(8aS)-3,4,6,7,8,8a-hexahydro-1H…

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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) 0.00 6.13 -44.06 1 4 1 38 246.334 1 ↓
Mid Mid (pH 6-8) 0.00 3.81 -7.42 0 4 0 36 245.326 1 ↓

Parameters Provided:

ring.id = 509016
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 = 509016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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