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Analogs

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Popular Name: 3-[(2S)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl 3-[(2S)-3-(cyclopropanecarbonyl)…

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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) 2.36 9.72 -129.58 0 8 -2 119 419.389 5 ↓
Mid Mid (pH 6-8) 1.78 8.78 -77.21 0 8 -1 113 420.397 5 ↓
Mid Mid (pH 6-8) 2.36 7.45 -84.33 1 8 -1 116 420.397 4 ↓

Analogs

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Popular Name: 3-[(2R)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl 3-[(2R)-3-(cyclopropanecarbonyl)…

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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) 2.36 9.87 -129.22 0 8 -2 119 419.389 5 ↓
Mid Mid (pH 6-8) 1.78 8.85 -76.47 0 8 -1 113 420.397 5 ↓
Mid Mid (pH 6-8) 2.36 7.63 -83.94 1 8 -1 116 420.397 4 ↓

Analogs

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Popular Name: 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-2H-p 3-[(2S)-3-(cyclopropanecarbonyl)…

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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) 2.35 9.6 -130 0 9 -2 128 449.415 6 ↓
Mid Mid (pH 6-8) 1.76 8.68 -77.47 0 9 -1 122 450.423 6 ↓
Mid Mid (pH 6-8) 2.35 7.39 -85.47 1 9 -1 125 450.423 5 ↓

Analogs

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Popular Name: 3-[(2R)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-2H-p 3-[(2R)-3-(cyclopropanecarbonyl)…

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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) 2.35 9.65 -129.94 0 9 -2 128 449.415 6 ↓
Mid Mid (pH 6-8) 1.76 8.77 -78.21 0 9 -1 122 450.423 6 ↓
Mid Mid (pH 6-8) 2.35 7.62 -84.36 1 9 -1 125 450.423 5 ↓

Analogs

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Popular Name: 3-[(2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-py 3-[(2S)-2-(5-chloro-2,3-dihydro-…

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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) 3.17 10.28 -131.75 0 8 -2 119 453.834 5 ↓
Mid Mid (pH 6-8) 2.58 8.75 -66.02 0 8 -1 113 454.842 5 ↓
Mid Mid (pH 6-8) 3.17 8.76 -81.87 1 8 -1 116 454.842 4 ↓

Analogs

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Popular Name: 3-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-py 3-[(2R)-2-(5-chloro-2,3-dihydro-…

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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) 3.17 10.41 -131.34 0 8 -2 119 453.834 5 ↓
Mid Mid (pH 6-8) 2.58 9.39 -80.5 0 8 -1 113 454.842 5 ↓
Mid Mid (pH 6-8) 3.17 8.08 -88.14 1 8 -1 116 454.842 4 ↓

Analogs

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Popular Name: 4-chloro-3-[(2S)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-py 4-chloro-3-[(2S)-3-(cyclopropane…

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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) 2.99 10.48 -109.87 0 8 -2 119 453.834 5 ↓
Mid Mid (pH 6-8) 2.41 9.46 -55.53 0 8 -1 113 454.842 5 ↓
Mid Mid (pH 6-8) 2.99 8.04 -62.18 1 8 -1 116 454.842 4 ↓

Analogs

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Popular Name: 4-chloro-3-[(2R)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-py 4-chloro-3-[(2R)-3-(cyclopropane…

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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) 2.99 10.8 -121.58 0 8 -2 119 453.834 5 ↓
Mid Mid (pH 6-8) 2.41 9.81 -60.58 0 8 -1 113 454.842 5 ↓
Mid Mid (pH 6-8) 2.99 8.66 -67.49 1 8 -1 116 454.842 4 ↓

Analogs

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Popular Name: 4-chloro-3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5 4-chloro-3-[(2S)-3-(cyclopropane…

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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) 2.98 10.35 -112.02 0 9 -2 128 483.86 6 ↓
Mid Mid (pH 6-8) 2.39 9.48 -56.62 0 9 -1 122 484.868 6 ↓
Mid Mid (pH 6-8) 2.98 7.88 -63.46 1 9 -1 125 484.868 5 ↓

Analogs

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Popular Name: 4-chloro-3-[(2R)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5 4-chloro-3-[(2R)-3-(cyclopropane…

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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) 2.98 10.68 -121.01 0 9 -2 128 483.86 6 ↓
Mid Mid (pH 6-8) 2.39 9.64 -62.53 0 9 -1 122 484.868 6 ↓
Mid Mid (pH 6-8) 2.98 8.48 -69.28 1 9 -1 125 484.868 5 ↓

Analogs

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Popular Name: 4-chloro-3-[(2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5- 4-chloro-3-[(2S)-2-(5-chloro-2,3…

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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) 3.80 11.32 -116.29 0 8 -2 119 488.279 5 ↓
Mid Mid (pH 6-8) 3.21 10.02 -56.12 0 8 -1 113 489.287 5 ↓
Mid Mid (pH 6-8) 3.80 8.62 -62.36 1 8 -1 116 489.287 4 ↓

Analogs

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Popular Name: 4-chloro-3-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5- 4-chloro-3-[(2R)-2-(5-chloro-2,3…

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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) 3.80 11.38 -117.14 0 8 -2 119 488.279 5 ↓
Mid Mid (pH 6-8) 3.21 10.36 -63.63 0 8 -1 113 489.287 5 ↓
Mid Mid (pH 6-8) 3.80 9.22 -70.48 1 8 -1 116 489.287 4 ↓

Analogs

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Popular Name: 3-[(2S)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl 3-[(2S)-3-(cyclopropanecarbonyl)…

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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) 2.76 11.06 -121.25 0 8 -2 119 433.416 5 ↓
Mid Mid (pH 6-8) 2.76 8.74 -83.6 1 8 -1 116 434.424 4 ↓
Mid Mid (pH 6-8) 2.18 10.09 -77.77 0 8 -1 113 434.424 5 ↓

Analogs

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Popular Name: 3-[(2R)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl 3-[(2R)-3-(cyclopropanecarbonyl)…

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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) 2.76 11.13 -123.1 0 8 -2 119 433.416 5 ↓
Mid Mid (pH 6-8) 2.18 10.08 -71.32 0 8 -1 113 434.424 5 ↓
Mid Mid (pH 6-8) 2.76 8.76 -76.4 1 8 -1 116 434.424 4 ↓

Analogs

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Popular Name: 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-2H-p 3-[(2S)-3-(cyclopropanecarbonyl)…

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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) 2.75 10.89 -122.08 0 9 -2 128 463.442 6 ↓
Mid Mid (pH 6-8) 2.16 9.91 -71.26 0 9 -1 122 464.45 6 ↓
Mid Mid (pH 6-8) 2.75 8.62 -77.95 1 9 -1 125 464.45 5 ↓

Analogs

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Popular Name: 3-[(2R)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-2H-p 3-[(2R)-3-(cyclopropanecarbonyl)…

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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) 2.75 10.61 -112.91 0 9 -2 128 463.442 6 ↓
Mid Mid (pH 6-8) 2.16 9.62 -60.19 0 9 -1 122 464.45 6 ↓
Mid Mid (pH 6-8) 2.75 8.17 -66.22 1 9 -1 125 464.45 5 ↓

Analogs

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Popular Name: 3-[(2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-py 3-[(2S)-2-(5-chloro-2,3-dihydro-…

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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) 3.57 11.6 -122.79 0 8 -2 119 467.861 5 ↓
Mid Mid (pH 6-8) 2.98 10.62 -70.9 0 8 -1 113 468.869 5 ↓
Mid Mid (pH 6-8) 3.57 9.33 -78.6 1 8 -1 116 468.869 4 ↓

Analogs

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Popular Name: 3-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H-py 3-[(2R)-2-(5-chloro-2,3-dihydro-…

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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) 3.57 11.67 -125.09 0 8 -2 119 467.861 5 ↓
Mid Mid (pH 6-8) 2.98 10.61 -71.88 0 8 -1 113 468.869 5 ↓
Mid Mid (pH 6-8) 3.57 9.45 -78.57 1 8 -1 116 468.869 4 ↓

Analogs

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Popular Name: 2-[4-[(2S)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-pyrrol-1 2-[4-[(2S)-3-(cyclopropanecarbon…

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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) 1.90 10.5 -110.89 0 8 -2 119 433.416 6 ↓
Mid Mid (pH 6-8) 1.32 9.55 -62.62 0 8 -1 113 434.424 6 ↓
Mid Mid (pH 6-8) 1.90 8.22 -69.08 1 8 -1 116 434.424 5 ↓

Analogs

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Popular Name: 2-[4-[(2R)-3-(cyclopropanecarbonyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-hydroxy-5-oxo-2H-pyrrol-1 2-[4-[(2R)-3-(cyclopropanecarbon…

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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) 1.90 10.65 -109.37 0 8 -2 119 433.416 6 ↓
Mid Mid (pH 6-8) 1.32 9.7 -61.32 0 8 -1 113 434.424 6 ↓
Mid Mid (pH 6-8) 1.90 8.54 -66.06 1 8 -1 116 434.424 5 ↓

Analogs

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Popular Name: 2-[4-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-2 2-[4-[(2S)-3-(cyclopropanecarbon…

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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) 1.89 10.38 -110.05 0 9 -2 128 463.442 7 ↓
Mid Mid (pH 6-8) 1.30 9.41 -66.15 0 9 -1 122 464.45 7 ↓
Mid Mid (pH 6-8) 1.89 8.09 -71.02 1 9 -1 125 464.45 6 ↓

Analogs

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Popular Name: 2-[4-[(2R)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-5-oxo-2 2-[4-[(2R)-3-(cyclopropanecarbon…

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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) 1.89 10.42 -112.24 0 9 -2 128 463.442 7 ↓
Mid Mid (pH 6-8) 1.30 9.58 -62.26 0 9 -1 122 464.45 7 ↓
Mid Mid (pH 6-8) 1.89 8.43 -67.3 1 9 -1 125 464.45 6 ↓

Analogs

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Popular Name: 2-[4-[(2S)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H 2-[4-[(2S)-2-(5-chloro-2,3-dihyd…

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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 11.05 -112.68 0 8 -2 119 467.861 6 ↓
Mid Mid (pH 6-8) 2.12 10.1 -67.25 0 8 -1 113 468.869 6 ↓
Mid Mid (pH 6-8) 2.70 8.77 -72.16 1 8 -1 116 468.869 5 ↓

Analogs

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Popular Name: 2-[4-[(2R)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(cyclopropanecarbonyl)-4-hydroxy-5-oxo-2H 2-[4-[(2R)-2-(5-chloro-2,3-dihyd…

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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 11.19 -110.31 0 8 -2 119 467.861 6 ↓
Mid Mid (pH 6-8) 2.12 10.2 -63.35 0 8 -1 113 468.869 6 ↓
Mid Mid (pH 6-8) 2.70 8.89 -69.15 1 8 -1 116 468.869 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.01 10.75 -55.85 0 9 -1 114 478.477 8 ↓
Lo Low (pH 4.5-6) 3.01 9.83 -16.74 1 9 0 112 479.485 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.01 10.62 -56.16 0 9 -1 114 478.477 8 ↓
Lo Low (pH 4.5-6) 3.01 9.69 -16.87 1 9 0 112 479.485 8 ↓

Parameters Provided:

ring.id = 129206
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 129206 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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