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Analogs

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Popular Name: (4R)-2-amino-4-(3,5-ditert-butyl-4-hydroxy-phenyl)-7-methyl-5-oxo-4H-pyrano[3,4-e]pyran-3-carbonitri (4R)-2-amino-4-(3,5-ditert-butyl…

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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) 4.68 9.09 -18.45 3 6 0 109 408.498 3 ↓
Lo Low (pH 4.5-6) 4.68 9.54 -63.6 4 6 1 111 409.506 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(3,5-ditert-butyl-4-hydroxy-phenyl)-7-methyl-5-oxo-4H-pyrano[3,4-e]pyran-3-carbonitri (4S)-2-amino-4-(3,5-ditert-butyl…

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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) 4.68 9.16 -18.46 3 6 0 109 408.498 3 ↓
Lo Low (pH 4.5-6) 4.68 9.59 -63.68 4 6 1 111 409.506 3 ↓

Analogs

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Popular Name: (4S)-2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[4,3-b]pyran-3-carboxylic (4S)-2-amino-4-(2,4-dichlorophen…

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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) 2.38 5.81 -61.54 2 6 -1 106 367.164 2 ↓
Lo Low (pH 4.5-6) 2.38 5.43 -17.52 3 6 0 103 368.172 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[4,3-b]pyran-3-carboxylic (4R)-2-amino-4-(2,4-dichlorophen…

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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) 2.38 5.81 -61.32 2 6 -1 106 367.164 2 ↓
Lo Low (pH 4.5-6) 2.38 5.44 -17.53 3 6 0 103 368.172 2 ↓

Analogs

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Popular Name: 2-amino-7-methyl-5-oxo-4H,5H-pyrano[4,3-b]pyran-3,4,4-tricarbonitrile 2-amino-7-methyl-5-oxo-4H,5H-pyr…

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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) -0.32 3.94 -23.86 2 7 0 136 254.205 0 ↓

Parameters Provided:

ring.id = 127018
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 = 127018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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