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Analogs

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Popular Name: (3R)-5-oxo-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-3-carboxylic (3R)-5-oxo-1-[(4R)-4,5,6,7-tetra…

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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) 1.40 7.15 -42 0 4 -1 60 264.326 2 ↓
Lo Low (pH 4.5-6) 1.40 5.15 -9.45 1 4 0 58 265.334 2 ↓

Analogs

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Popular Name: (3R)-5-oxo-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-3-carboxylic (3R)-5-oxo-1-[(4S)-4,5,6,7-tetra…

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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) 1.40 7.64 -43.41 0 4 -1 60 264.326 2 ↓
Lo Low (pH 4.5-6) 1.40 5.65 -11.28 1 4 0 58 265.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-5-oxo-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-3-carboxylic (3S)-5-oxo-1-[(4R)-4,5,6,7-tetra…

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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) 1.40 7.08 -50.23 0 4 -1 60 264.326 2 ↓
Lo Low (pH 4.5-6) 1.40 5.14 -14.14 1 4 0 58 265.334 2 ↓

Analogs

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Popular Name: (3S)-5-oxo-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidine-3-carboxylic (3S)-5-oxo-1-[(4S)-4,5,6,7-tetra…

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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) 1.40 7.59 -50.72 0 4 -1 60 264.326 2 ↓
Lo Low (pH 4.5-6) 1.40 5.56 -13.83 1 4 0 58 265.334 2 ↓

Analogs

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Popular Name: (3R)-3-(ethylamino)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-(ethylamino)-1-[(4R)-4,5,…

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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) 1.94 6.54 -40.09 2 3 1 37 265.402 3 ↓
Hi High (pH 8-9.5) 1.94 5.26 -7.62 1 3 0 32 264.394 3 ↓

Analogs

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Popular Name: (3S)-3-(ethylamino)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-(ethylamino)-1-[(4R)-4,5,…

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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) 1.94 6.87 -39.84 2 3 1 37 265.402 3 ↓
Hi High (pH 8-9.5) 1.94 5.61 -8.15 1 3 0 32 264.394 3 ↓

Analogs

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Popular Name: (3R)-3-(ethylamino)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-(ethylamino)-1-[(4S)-4,5,…

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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) 1.94 7.02 -41.65 2 3 1 37 265.402 3 ↓
Hi High (pH 8-9.5) 1.94 5.76 -8.37 1 3 0 32 264.394 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(ethylamino)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-(ethylamino)-1-[(4S)-4,5,…

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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) 1.94 7.02 -41.72 2 3 1 37 265.402 3 ↓
Hi High (pH 8-9.5) 1.94 5.75 -10.64 1 3 0 32 264.394 3 ↓

Analogs

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Popular Name: (3R)-3-(propylamino)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-(propylamino)-1-[(4R)-4,5…

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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 7.29 -40.96 2 3 1 37 279.429 4 ↓
Hi High (pH 8-9.5) 2.44 6.02 -7.55 1 3 0 32 278.421 4 ↓

Analogs

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Popular Name: (3S)-3-(propylamino)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-(propylamino)-1-[(4R)-4,5…

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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 7.65 -40.71 2 3 1 37 279.429 4 ↓
Hi High (pH 8-9.5) 2.44 6.36 -8.1 1 3 0 32 278.421 4 ↓

Analogs

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Popular Name: (3R)-3-(propylamino)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-(propylamino)-1-[(4S)-4,5…

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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 7.79 -42.57 2 3 1 37 279.429 4 ↓
Hi High (pH 8-9.5) 2.44 6.51 -8.31 1 3 0 32 278.421 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(propylamino)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-(propylamino)-1-[(4S)-4,5…

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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 7.78 -42.68 2 3 1 37 279.429 4 ↓
Hi High (pH 8-9.5) 2.44 6.51 -10.65 1 3 0 32 278.421 4 ↓

Analogs

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Popular Name: (3R)-3-(methylamino)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-(methylamino)-1-[(4R)-4,5…

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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) 1.56 5.71 -41.46 2 3 1 37 251.375 2 ↓
Hi High (pH 8-9.5) 1.56 4.33 -7.74 1 3 0 32 250.367 2 ↓

Analogs

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Popular Name: (3S)-3-(methylamino)-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-(methylamino)-1-[(4R)-4,5…

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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) 1.56 6.06 -41.34 2 3 1 37 251.375 2 ↓
Hi High (pH 8-9.5) 1.56 4.68 -8.26 1 3 0 32 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(methylamino)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-(methylamino)-1-[(4S)-4,5…

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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) 1.56 6.2 -42.92 2 3 1 37 251.375 2 ↓
Hi High (pH 8-9.5) 1.56 4.81 -8.47 1 3 0 32 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(methylamino)-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-(methylamino)-1-[(4S)-4,5…

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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) 1.56 6.19 -43.06 2 3 1 37 251.375 2 ↓
Hi High (pH 8-9.5) 1.56 4.83 -10.84 1 3 0 32 250.367 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-amino-1-[(4R)-4,5,6,7-tet…

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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) 0.65 3.53 -7.91 2 3 0 46 236.34 1 ↓
Mid Mid (pH 6-8) 0.65 3.84 -50.19 3 3 1 48 237.348 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3S)-3-amino-1-[(4S)-4,5,6,7-tet…

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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) 0.65 4.04 -8.79 2 3 0 46 236.34 1 ↓
Mid Mid (pH 6-8) 0.65 4.35 -50.53 3 3 1 48 237.348 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-amino-1-[(4R)-4,5,6,7-tet…

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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) 0.65 3.54 -9.49 2 3 0 46 236.34 1 ↓
Mid Mid (pH 6-8) 0.65 3.84 -46.37 3 3 1 48 237.348 1 ↓

Analogs

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Popular Name: (3R)-3-amino-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (3R)-3-amino-1-[(4S)-4,5,6,7-tet…

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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) 0.65 4.05 -9.95 2 3 0 46 236.34 1 ↓
Mid Mid (pH 6-8) 0.65 4.34 -47.66 3 3 1 48 237.348 1 ↓

Analogs

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Popular Name: (4R)-4-amino-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4R)-4-amino-1-[(4R)-4,5,6,7-tet…

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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) 0.65 3.88 -58.63 3 3 1 48 237.348 1 ↓
Hi High (pH 8-9.5) 0.65 3.59 -8.01 2 3 0 46 236.34 1 ↓

Analogs

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Popular Name: (4R)-4-amino-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4R)-4-amino-1-[(4S)-4,5,6,7-tet…

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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) 0.65 4.37 -61.43 3 3 1 48 237.348 1 ↓
Hi High (pH 8-9.5) 0.65 4.08 -8.84 2 3 0 46 236.34 1 ↓

Analogs

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Popular Name: (4S)-4-amino-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4S)-4-amino-1-[(4R)-4,5,6,7-tet…

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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) 0.65 3.88 -52.65 3 3 1 48 237.348 1 ↓
Hi High (pH 8-9.5) 0.65 3.58 -9.98 2 3 0 46 236.34 1 ↓

Analogs

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Popular Name: (4S)-4-amino-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4S)-4-amino-1-[(4S)-4,5,6,7-tet…

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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) 0.65 4.39 -59.64 3 3 1 48 237.348 1 ↓
Hi High (pH 8-9.5) 0.65 4.09 -10.38 2 3 0 46 236.34 1 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(4R)-4,5,6,7-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) 1.14 3.22 -8.53 1 3 0 41 237.324 1 ↓

Analogs

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Popular Name: (4R)-4-hydroxy-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4R)-4-hydroxy-1-[(4S)-4,5,6,7-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) 1.14 3.71 -9.82 1 3 0 41 237.324 1 ↓

Analogs

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Popular Name: (4S)-4-hydroxy-1-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4S)-4-hydroxy-1-[(4R)-4,5,6,7-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) 1.14 3.22 -11.89 1 3 0 41 237.324 1 ↓

Analogs

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Popular Name: (4S)-4-hydroxy-1-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrrolidin-2-one (4S)-4-hydroxy-1-[(4S)-4,5,6,7-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) 1.14 3.71 -11.71 1 3 0 41 237.324 1 ↓

Parameters Provided:

ring.id = 210808
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 = 210808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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