UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)e 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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) 2.33 8.83 -22.07 1 7 0 79 455.942 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-N-[2-(4-chlorophenyl)e 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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) 2.33 10.07 -18.59 1 7 0 79 455.942 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-4-methoxy-N-phenethyl- 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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) 1.65 8.28 -21.38 1 7 0 79 421.497 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-4-methoxy-N-phenethyl- 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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) 1.65 9.55 -17.87 1 7 0 79 421.497 7 ↓

Analogs

39302708
39302708

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-4-methoxy-N-[(2S)-2-ph 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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) 2.44 8.91 -20.88 1 7 0 79 435.524 7 ↓

Analogs

39302708
39302708

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-4-methoxy-N-[(2R)-2-ph 3-[[(8aR)-1,4-dioxo-6,7,8,8a-tet…

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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) 2.44 8.91 -20.91 1 7 0 79 435.524 7 ↓

Analogs

39302708
39302708

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-4-methoxy-N-[(2S)-2-ph 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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) 2.44 10.17 -17.35 1 7 0 79 435.524 7 ↓

Analogs

39302708
39302708

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c]pyrazin-2-yl]methyl]-4-methoxy-N-[(2R)-2-ph 3-[[(8aS)-1,4-dioxo-6,7,8,8a-tet…

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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) 2.44 10.17 -17.33 1 7 0 79 435.524 7 ↓

Parameters Provided:

ring.id = 83701
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 = 83701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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