UCSF
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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-(2-diethylaminoethyl)b 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) 1.15 8.49 -48.27 2 7 1 74 401.531 8 ↓
Hi High (pH 8-9.5) 1.15 6.28 -15.45 1 7 0 73 400.523 8 ↓

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-(2-diethylaminoethyl)b 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) 1.15 8.42 -51.81 2 7 1 74 401.531 8 ↓
Hi High (pH 8-9.5) 1.15 6.11 -18.73 1 7 0 73 400.523 8 ↓

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-isopentyl-benzamide 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) 2.02 7.7 -14.98 1 6 0 70 371.481 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-isopentyl-benzamide 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) 2.02 7.91 -18.26 1 6 0 70 371.481 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-[2-(dipropylamino)ethy 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) 2.15 10.01 -49.78 2 7 1 74 429.585 10 ↓
Hi High (pH 8-9.5) 2.15 7.78 -15.19 1 7 0 73 428.577 10 ↓

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-[2-(dipropylamino)ethy 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) 2.15 9.89 -53.39 2 7 1 74 429.585 10 ↓
Hi High (pH 8-9.5) 2.15 7.6 -18.55 1 7 0 73 428.577 10 ↓

Analogs

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Popular Name: (8R,9aS)-2-[(3,5-dimethoxyphenyl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-d (8R,9aS)-2-[(3,5-dimethoxyphenyl…

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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) -0.30 1.89 -16.94 1 7 0 79 334.372 4 ↓

Analogs

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Popular Name: (8R,9aS)-2-[(2,6-difluoro-3-methyl-phenyl)methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyraz (8R,9aS)-2-[(2,6-difluoro-3-meth…

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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) 0.28 3.89 -14.03 1 5 0 61 324.327 2 ↓

Analogs

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Popular Name: (8R,9aS)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-8-hydroxy-3,6,7,8,9,9a-hexahydropyrido[1,2-a (8R,9aS)-2-[[2-fluoro-4-(trifluo…

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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) 0.64 4.27 -16.74 1 5 0 61 360.307 3 ↓

Parameters Provided:

ring.id = 84345
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 = 84345 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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