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Analogs

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Popular Name: 4-methyl-1-[[4-(3-methylbutanoyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one 4-methyl-1-[[4-(3-methylbutanoyl…

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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) 1.66 9.9 -15.14 0 8 0 76 382.468 4 ↓
Mid Mid (pH 6-8) 1.66 12.11 -60.16 1 8 1 77 383.476 4 ↓

Analogs

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Popular Name: 1-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[[4-(2,2-difluoroethyl)piperaz…

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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) 1.68 8.44 -15.41 0 7 0 59 376.411 4 ↓
Lo Low (pH 4.5-6) 1.68 10.62 -53.8 1 7 1 60 377.419 4 ↓

Analogs

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Popular Name: 1-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[[4-(2,2-difluoroethyl)piperaz…

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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) 1.25 7.79 -16.04 0 7 0 59 362.384 4 ↓
Lo Low (pH 4.5-6) 1.25 9.94 -54.15 1 7 1 60 363.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one 1-[[4-(2,2-difluoroethyl)piperaz…

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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 8.73 -15.82 0 7 0 59 376.411 5 ↓
Lo Low (pH 4.5-6) 1.63 10.88 -53.72 1 7 1 60 377.419 5 ↓

Parameters Provided:

ring.id = 146089
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 = 146089 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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