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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41543895
41543895
41543950
41543950
41543953
41543953
41544026
41544026
41544029
41544029

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-phenyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.27 6.17 -57.86 0 6 -1 79 336.323 3 ↓
Lo Low (pH 4.5-6) 2.27 5.43 -14.84 1 6 0 76 337.331 3 ↓

Analogs

41543950
41543950
41543953
41543953
41544026
41544026
41544029
41544029
41543892
41543892

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-phenyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.27 6.16 -57.39 0 6 -1 79 336.323 3 ↓
Lo Low (pH 4.5-6) 2.27 5.42 -14.61 1 6 0 76 337.331 3 ↓

Analogs

41543901
41543901
40100424
40100424
40100425
40100425

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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 6.37 -55.79 0 6 -1 79 354.313 3 ↓
Lo Low (pH 4.5-6) 2.38 5.61 -13.46 1 6 0 76 355.321 3 ↓

Analogs

6420373
6420373
6420385
6420385

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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 6.33 -55.57 0 6 -1 79 354.313 3 ↓
Lo Low (pH 4.5-6) 2.38 5.58 -13.43 1 6 0 76 355.321 3 ↓

Analogs

41543907
41543907

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.41 6.23 -54.07 0 6 -1 79 354.313 3 ↓
Lo Low (pH 4.5-6) 2.41 5.49 -14.62 1 6 0 76 355.321 3 ↓

Analogs

41543904
41543904

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.41 6.24 -53.77 0 6 -1 79 354.313 3 ↓
Lo Low (pH 4.5-6) 2.41 5.48 -14.55 1 6 0 76 355.321 3 ↓

Analogs

41543913
41543913

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.43 6.24 -55.68 0 6 -1 79 354.313 3 ↓
Lo Low (pH 4.5-6) 2.43 5.49 -16.06 1 6 0 76 355.321 3 ↓

Analogs

41543910
41543910

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.43 6.24 -55.17 0 6 -1 79 354.313 3 ↓
Lo Low (pH 4.5-6) 2.43 5.49 -15.82 1 6 0 76 355.321 3 ↓

Analogs

41543918
41543918

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.92 6.68 -54.11 0 6 -1 79 370.768 3 ↓
Lo Low (pH 4.5-6) 2.92 5.93 -14.16 1 6 0 76 371.776 3 ↓

Analogs

41543915
41543915

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.92 6.67 -53.81 0 6 -1 79 370.768 3 ↓
Lo Low (pH 4.5-6) 2.92 5.93 -14.08 1 6 0 76 371.776 3 ↓

Analogs

41543923
41543923

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.95 6.69 -55.47 0 6 -1 79 370.768 3 ↓
Lo Low (pH 4.5-6) 2.95 5.95 -15.36 1 6 0 76 371.776 3 ↓

Analogs

41543921
41543921

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.95 6.69 -54.94 0 6 -1 79 370.768 3 ↓
Lo Low (pH 4.5-6) 2.95 5.95 -15.18 1 6 0 76 371.776 3 ↓

Analogs

41543929
41543929

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.55 7.14 -52.29 0 6 -1 79 405.213 3 ↓
Lo Low (pH 4.5-6) 3.55 6.39 -14.99 1 6 0 76 406.221 3 ↓

Analogs

41543926
41543926

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(3,4-dichlorophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.55 7.15 -51.91 0 6 -1 79 405.213 3 ↓
Lo Low (pH 4.5-6) 3.55 6.39 -14.85 1 6 0 76 406.221 3 ↓

Analogs

41543935
41543935

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.20 6.87 -52.64 0 9 -1 125 381.32 4 ↓
Lo Low (pH 4.5-6) 2.20 6.13 -17.43 1 9 0 122 382.328 4 ↓

Analogs

41543932
41543932

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.20 6.88 -52.59 0 9 -1 125 381.32 4 ↓
Lo Low (pH 4.5-6) 2.20 6.13 -17.54 1 9 0 122 382.328 4 ↓

Analogs

41543941
41543941
34934224
34934224
34934226
34934226

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.05 6.79 -54.02 0 6 -1 79 415.219 3 ↓
Lo Low (pH 4.5-6) 3.05 6.05 -14.02 1 6 0 76 416.227 3 ↓

Analogs

40053906
40053906
40053907
40053907
40100420
40100420
40100421
40100421
40100580
40100580

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-bromophenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.05 6.77 -53.66 0 6 -1 79 415.219 3 ↓
Lo Low (pH 4.5-6) 3.05 6.03 -13.95 1 6 0 76 416.227 3 ↓

Analogs

41543947
41543947

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(4-nitrophenyl)-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.23 6.89 -55.28 0 9 -1 125 381.32 4 ↓
Lo Low (pH 4.5-6) 2.23 6.15 -20.09 1 9 0 122 382.328 4 ↓

Analogs

41543944
41543944

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(4-nitrophenyl)-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.23 6.87 -54.79 0 9 -1 125 381.32 4 ↓
Lo Low (pH 4.5-6) 2.23 6.13 -19.82 1 9 0 122 382.328 4 ↓

Analogs

41543953
41543953
41543956
41543956
41543959
41543959
41543962
41543962
41543965
41543965

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(p-tolyl)-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.72 6.84 -58.36 0 6 -1 79 350.35 3 ↓
Lo Low (pH 4.5-6) 2.72 6.09 -15.03 1 6 0 76 351.358 3 ↓

Analogs

41543956
41543956
41543959
41543959
41543962
41543962
41543965
41543965
41544026
41544026

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(p-tolyl)-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.72 6.81 -57.52 0 6 -1 79 350.35 3 ↓
Lo Low (pH 4.5-6) 2.72 6.06 -14.6 1 6 0 76 351.358 3 ↓

Analogs

41543959
41543959
41543962
41543962
41543965
41543965
41543950
41543950
41543953
41543953

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(4-isopropylphenyl)-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.78 8.1 -58.2 0 6 -1 79 378.404 4 ↓
Lo Low (pH 4.5-6) 3.78 7.36 -14.81 1 6 0 76 379.412 4 ↓

Analogs

41543962
41543962
41543965
41543965
41543950
41543950
41543953
41543953
41543956
41543956

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(4-isopropylphenyl)-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.78 8.07 -57.33 0 6 -1 79 378.404 4 ↓
Lo Low (pH 4.5-6) 3.78 7.31 -14.33 1 6 0 76 379.412 4 ↓

Analogs

41543965
41543965
41543950
41543950
41543953
41543953
41543956
41543956

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.97 8.5 -58.31 0 6 -1 79 392.431 4 ↓
Lo Low (pH 4.5-6) 3.97 7.75 -14.74 1 6 0 76 393.439 4 ↓

Analogs

41543950
41543950
41543953
41543953
41543956
41543956

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-tert-butylphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.97 8.46 -57.48 0 6 -1 79 392.431 4 ↓
Lo Low (pH 4.5-6) 3.97 7.71 -14.26 1 6 0 76 393.439 4 ↓

Analogs

41543971
41543971

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Popular Name: methyl methyl

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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) 2.44 6.81 -59.47 0 8 -1 105 394.359 5 ↓
Lo Low (pH 4.5-6) 2.44 6.07 -19.83 1 8 0 102 395.367 5 ↓

Analogs

41543968
41543968

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Popular Name: methyl methyl

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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) 2.44 6.81 -58.87 0 8 -1 105 394.359 5 ↓
Lo Low (pH 4.5-6) 2.44 6.07 -19.54 1 8 0 102 395.367 5 ↓

Analogs

41543994
41543994
41544064
41544064
41544067
41544067

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.28 5.69 -58.03 0 7 -1 88 366.349 4 ↓
Lo Low (pH 4.5-6) 2.28 4.95 -13.53 1 7 0 85 367.357 4 ↓

Analogs

41544064
41544064
41544067
41544067
41543991
41543991

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.28 5.66 -57.87 0 7 -1 88 366.349 4 ↓
Lo Low (pH 4.5-6) 2.28 4.91 -13.51 1 7 0 85 367.357 4 ↓

Analogs

41544000
41544000
41544057
41544057
41544061
41544061

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.30 5.47 -57.19 0 7 -1 88 366.349 4 ↓
Lo Low (pH 4.5-6) 2.30 4.72 -15.21 1 7 0 85 367.357 4 ↓

Analogs

41544057
41544057
41544061
41544061
41543997
41543997

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.30 5.47 -56.88 0 7 -1 88 366.349 4 ↓
Lo Low (pH 4.5-6) 2.30 4.72 -15.11 1 7 0 85 367.357 4 ↓

Analogs

41544005
41544005
41544014
41544014
41544017
41544017
41544076
41544076
41544079
41544079

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.68 6.42 -57.15 0 7 -1 88 380.376 5 ↓
Lo Low (pH 4.5-6) 2.68 5.68 -15.09 1 7 0 85 381.384 5 ↓

Analogs

41544014
41544014
41544017
41544017
41544076
41544076
41544079
41544079
41544003
41544003

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(3-ethoxyphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.68 6.36 -56.67 0 7 -1 88 380.376 5 ↓
Lo Low (pH 4.5-6) 2.68 5.61 -14.78 1 7 0 85 381.384 5 ↓

Analogs

41544011
41544011

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(3-isopropoxyphenyl)-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.04 7.07 -57.25 0 7 -1 88 394.403 5 ↓
Lo Low (pH 4.5-6) 3.04 6.32 -15.66 1 7 0 85 395.411 5 ↓

Analogs

41544008
41544008

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(3-isopropoxyphenyl)-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.04 7.01 -57.19 0 7 -1 88 394.403 5 ↓
Lo Low (pH 4.5-6) 3.04 6.3 -14.69 1 7 0 85 395.411 5 ↓

Analogs

41544017
41544017
41544003
41544003
41544005
41544005

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Popular Name: (2R)-2-(3-allyloxyphenyl)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-2-(3-allyloxyphenyl)-3-(1,3…

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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) 2.95 6.99 -56.86 0 7 -1 88 392.387 6 ↓
Lo Low (pH 4.5-6) 2.95 6.24 -14.93 1 7 0 85 393.395 6 ↓

Analogs

41544003
41544003
41544005
41544005
41544014
41544014

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Popular Name: (2S)-2-(3-allyloxyphenyl)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-2-(3-allyloxyphenyl)-3-(1,3…

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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) 2.95 6.98 -56.76 0 7 -1 88 392.387 6 ↓
Lo Low (pH 4.5-6) 2.95 6.22 -14.91 1 7 0 85 393.395 6 ↓

Analogs

41544022
41544022

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(3-propoxyphenyl)-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.18 7.22 -56.88 0 7 -1 88 394.403 6 ↓
Lo Low (pH 4.5-6) 3.18 6.46 -14.87 1 7 0 85 395.411 6 ↓

Analogs

41544019
41544019

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(3-propoxyphenyl)-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.18 7.16 -56.32 0 7 -1 88 394.403 6 ↓
Lo Low (pH 4.5-6) 3.18 6.41 -14.62 1 7 0 85 395.411 6 ↓

Analogs

41544029
41544029
41543892
41543892
41543895
41543895
41543950
41543950

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.33 5.47 -58.86 0 7 -1 88 366.349 4 ↓
Lo Low (pH 4.5-6) 2.33 4.73 -16.79 1 7 0 85 367.357 4 ↓

Analogs

41543892
41543892
41543895
41543895
41544026
41544026

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.33 5.46 -58.41 0 7 -1 88 366.349 4 ↓
Lo Low (pH 4.5-6) 2.33 4.72 -16.45 1 7 0 85 367.357 4 ↓

Analogs

41544035
41544035
41544050
41544050
41544054
41544054

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 2.70 6.42 -59.03 0 7 -1 88 380.376 5 ↓
Lo Low (pH 4.5-6) 2.70 5.66 -16.79 1 7 0 85 381.384 5 ↓

Analogs

41544050
41544050
41544054
41544054
41544032
41544032

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 2.70 6.36 -58.19 0 7 -1 88 380.376 5 ↓
Lo Low (pH 4.5-6) 2.70 5.61 -16.24 1 7 0 85 381.384 5 ↓

Analogs

41544041
41544041

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(4-isopropoxyphenyl)-1-methyl-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.06 7.07 -59.31 0 7 -1 88 394.403 5 ↓
Lo Low (pH 4.5-6) 3.06 6.32 -16.13 1 7 0 85 395.411 5 ↓

Analogs

41544038
41544038

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-2-(4-isopropoxyphenyl)-1-methyl-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.06 7 -58.79 0 7 -1 88 394.403 5 ↓
Lo Low (pH 4.5-6) 3.06 6.31 -15.84 1 7 0 85 395.411 5 ↓

Analogs

41544047
41544047
33780582
33780582
33780583
33780583

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Popular Name: (2R)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one (2R)-3-(1,3-benzodioxole-5-carbo…

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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) 3.20 7.22 -58.75 0 7 -1 88 394.403 6 ↓
Lo Low (pH 4.5-6) 3.20 6.47 -16.55 1 7 0 85 395.411 6 ↓

Analogs

6620857
6620857
6620902
6620902

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Popular Name: (2S)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2-(4-propoxyphenyl)-2H-pyrrol-5-one (2S)-3-(1,3-benzodioxole-5-carbo…

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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) 3.20 7.16 -57.87 0 7 -1 88 394.403 6 ↓
Lo Low (pH 4.5-6) 3.20 6.42 -15.96 1 7 0 85 395.411 6 ↓

Analogs

41544054
41544054
41544032
41544032
41544035
41544035

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Popular Name: (2R)-2-(4-allyloxyphenyl)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2R)-2-(4-allyloxyphenyl)-3-(1,3…

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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) 2.97 6.98 -58.92 0 7 -1 88 392.387 6 ↓
Lo Low (pH 4.5-6) 2.97 6.24 -16.78 1 7 0 85 393.395 6 ↓

Analogs

41544032
41544032
41544035
41544035
41544050
41544050

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4-allyloxyphenyl)-3-(1,3-benzodioxole-5-carbonyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one (2S)-2-(4-allyloxyphenyl)-3-(1,3…

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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) 2.97 6.98 -58.08 0 7 -1 88 392.387 6 ↓
Lo Low (pH 4.5-6) 2.97 6.23 -16.33 1 7 0 85 393.395 6 ↓

Parameters Provided:

ring.id = 546663
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 = 546663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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