UCSF
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Analogs

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Popular Name: 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.4 -25.18 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.75 -61.95 1 9 -1 131 492.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.47 -20.85 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.83 -59.51 1 9 -1 131 492.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a…

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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) 3.77 9.4 -21.14 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.7 -60.38 1 9 -1 131 492.515 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[4-[(3-cyano-2-pyridyl)oxy]-2-meth 3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.77 9.48 -21.68 2 9 0 124 493.523 5 ↓
Mid Mid (pH 6-8) 3.96 7.85 -60.08 1 9 -1 131 492.515 5 ↓

Parameters Provided:

ring.id = 510206
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 = 510206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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