UCSF
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Analogs

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Popular Name: 7-[[(1-p-anisyltetrazol-5-yl)methyl-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one 7-[[(1-p-anisyltetrazol-5-yl)met…

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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) 2.59 7.94 -14.75 1 10 0 107 516.583 9 ↓

Analogs

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Popular Name: 7-[[[(1R)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]q 7-[[[(1R)-1-[1-(4-fluorobenzyl)t…

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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) 3.76 9.22 -15.1 1 9 0 98 532.601 9 ↓
Lo Low (pH 4.5-6) 3.76 10.67 -47.98 2 9 1 99 533.609 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1S)-1-[1-(4-fluorobenzyl)tetrazol-5-yl]propyl]-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]q 7-[[[(1S)-1-[1-(4-fluorobenzyl)t…

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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) 3.76 9.52 -19.97 1 9 0 98 532.601 9 ↓
Lo Low (pH 4.5-6) 3.76 10.53 -64.62 2 9 1 99 533.609 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1R)-1-(1-p-anisyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin- 7-[[[(1R)-1-(1-p-anisyltetrazol-…

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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) 3.65 8.45 -15.09 1 10 0 107 544.637 10 ↓
Lo Low (pH 4.5-6) 3.65 9.89 -45.05 2 10 1 109 545.645 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1S)-1-(1-p-anisyltetrazol-5-yl)propyl]-(2-thenyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin- 7-[[[(1S)-1-(1-p-anisyltetrazol-…

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) 3.65 8.75 -19.51 1 10 0 107 544.637 10 ↓
Lo Low (pH 4.5-6) 3.65 9.76 -61.71 2 10 1 109 545.645 10 ↓

Parameters Provided:

ring.id = 224113
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 = 224113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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