UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8aS)-3-benzyl-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-f]pyrazine-1,4-dione (3S,8aS)-3-benzyl-8a-hydroxy-3,6…

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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) 0.24 0.99 -8.78 2 5 0 70 260.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8aR)-3-benzyl-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-f]pyrazine-1,4-dione (3R,8aR)-3-benzyl-8a-hydroxy-3,6…

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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) 0.24 1.04 -8.73 2 5 0 70 260.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,8aR)-3-benzyl-8a-hydroxy-3,6,7,8-tetrahydro-2H-pyrrolo[2,1-f]pyrazine-1,4-dione (3S,8aR)-3-benzyl-8a-hydroxy-3,6…

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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) 0.24 0.77 -8.39 2 5 0 70 260.293 2 ↓

Analogs

37824619
37824619
37824621
37824621

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7R,8aR)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione (3R,7R,8aR)-3-benzyl-7-hydroxy-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) -0.10 1.14 -11.44 2 5 0 70 260.293 2 ↓

Analogs

37824619
37824619
37824621
37824621

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7R,8aR)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione (3S,7R,8aR)-3-benzyl-7-hydroxy-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) -0.10 1.28 -10.86 2 5 0 70 260.293 2 ↓

Analogs

37824619
37824619
37824621
37824621

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,7S,8aR)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione (3R,7S,8aR)-3-benzyl-7-hydroxy-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) -0.10 1.16 -8.68 2 5 0 70 260.293 2 ↓

Analogs

37824619
37824619
37824621
37824621

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,7S,8aR)-3-benzyl-7-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[2,1-f]pyrazine-1,4-dione (3S,7S,8aR)-3-benzyl-7-hydroxy-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) -0.10 1.34 -8.99 2 5 0 70 260.293 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,8aR)-3-[(3,5-dichloro-4-hydroxy-phenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4- (3R,8aR)-3-[(3,5-dichloro-4-hydr…

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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) 1.81 2.83 -10.24 2 5 0 70 329.183 2 ↓
Mid Mid (pH 6-8) 1.81 3.6 -42.76 1 5 -1 72 328.175 2 ↓

Parameters Provided:

ring.id = 140468
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 = 140468 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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