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Analogs

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Popular Name: N-(4-fluorophenyl)-5,5-dimethyl-4,9-dioxo-2-sulfanyl-1,3,6-triazabicyclo[4.3.0]non-2-ene-7-carboxami N-(4-fluorophenyl)-5,5-dimethyl-…

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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) 0.94 4.02 -25.02 2 7 0 82 350.375 2 ↓
Mid Mid (pH 6-8) 1.12 2.93 -58.46 1 7 -1 88 349.367 2 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)-5,5-dimethyl-4,9-dioxo-2-sulfanyl-1,3,6-triazabicyclo[4.3.0]non-2-ene-7-carboxami N-(4-fluorophenyl)-5,5-dimethyl-…

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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) 0.94 4.45 -29.06 2 7 0 82 350.375 2 ↓
Mid Mid (pH 6-8) 1.12 3.37 -63.52 1 7 -1 88 349.367 2 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-5,5-dimethyl-4,9-dioxo-2-sulfanyl-1,3,6-triazabicyclo[4.3.0]non-2-ene-7-carboxami N-(4-ethoxyphenyl)-5,5-dimethyl-…

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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) 1.21 4.19 -24.2 2 8 0 91 376.438 4 ↓
Mid Mid (pH 6-8) 1.39 3.09 -58.25 1 8 -1 97 375.43 4 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-5,5-dimethyl-4,9-dioxo-2-sulfanyl-1,3,6-triazabicyclo[4.3.0]non-2-ene-7-carboxami N-(4-ethoxyphenyl)-5,5-dimethyl-…

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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) 1.21 4.62 -29.35 2 8 0 91 376.438 4 ↓
Mid Mid (pH 6-8) 1.39 3.54 -65.05 1 8 -1 97 375.43 4 ↓

Analogs

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Popular Name: 5,5-dimethyl-4,9-dioxo-2-sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3,6-triazabicyclo[4.3.0]non-2-ene- 5,5-dimethyl-4,9-dioxo-2-sulfany…

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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 4.61 -24.26 2 7 0 82 400.382 3 ↓
Mid Mid (pH 6-8) 1.83 3.52 -57.42 1 7 -1 88 399.374 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,5-dimethyl-4,9-dioxo-2-sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,3,6-triazabicyclo[4.3.0]non-2-ene- 5,5-dimethyl-4,9-dioxo-2-sulfany…

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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 5.41 -27.1 2 7 0 82 400.382 3 ↓
Mid Mid (pH 6-8) 1.83 4.32 -61.71 1 7 -1 88 399.374 3 ↓

Parameters Provided:

ring.id = 248827
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 = 248827 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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