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Analogs

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Popular Name: 2-[(4-aminophenyl)methyl-[(3R)-2-oxotetrahydrofuran-3-yl]amino]acetamide 2-[(4-aminophenyl)methyl-[(3R)-2…

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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) -1.62 1.78 -39.99 5 6 1 100 264.305 5 ↓
Hi High (pH 8-9.5) -1.62 -0.42 -14.67 4 6 0 99 263.297 5 ↓

Analogs

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Popular Name: 2-[(4-aminophenyl)methyl-[(3S)-2-oxotetrahydrofuran-3-yl]amino]acetamide 2-[(4-aminophenyl)methyl-[(3S)-2…

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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) -1.62 1.49 -39.2 5 6 1 100 264.305 5 ↓
Hi High (pH 8-9.5) -1.62 -0.38 -14.83 4 6 0 99 263.297 5 ↓

Analogs

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Popular Name: 2-[(3-aminophenyl)methyl-[(3R)-2-oxotetrahydrofuran-3-yl]amino]acetamide 2-[(3-aminophenyl)methyl-[(3R)-2…

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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) -1.64 1.78 -40.24 5 6 1 100 264.305 5 ↓
Mid Mid (pH 6-8) -1.64 -0.43 -14.81 4 6 0 99 263.297 5 ↓

Analogs

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Popular Name: 2-[(3-aminophenyl)methyl-[(3S)-2-oxotetrahydrofuran-3-yl]amino]acetamide 2-[(3-aminophenyl)methyl-[(3S)-2…

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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) -1.64 1.79 -36.74 5 6 1 100 264.305 5 ↓
Mid Mid (pH 6-8) -1.64 -0.13 -12.18 4 6 0 99 263.297 5 ↓

Analogs

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Popular Name: 2-[(2-aminophenyl)methyl-[(3R)-2-oxotetrahydrofuran-3-yl]amino]acetamide 2-[(2-aminophenyl)methyl-[(3R)-2…

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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) -1.26 2.11 -35.56 5 6 1 100 264.305 5 ↓
Mid Mid (pH 6-8) -1.26 -0.27 -12.45 4 6 0 99 263.297 5 ↓

Analogs

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Popular Name: 2-[(2-aminophenyl)methyl-[(3S)-2-oxotetrahydrofuran-3-yl]amino]acetamide 2-[(2-aminophenyl)methyl-[(3S)-2…

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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) -1.26 2.93 -51.65 5 6 1 100 264.305 5 ↓
Mid Mid (pH 6-8) -1.26 -0.02 -14.63 4 6 0 99 263.297 5 ↓

Analogs

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Popular Name: (3R)-3-[(4-methoxy-3-methyl-phenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3R)-3-[(4-methoxy-3-methyl-phen…

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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) 1.01 7.41 -42.98 1 4 1 40 250.318 4 ↓
Mid Mid (pH 6-8) 1.01 5.14 -10.04 0 4 0 39 249.31 4 ↓

Analogs

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Popular Name: (3S)-3-[(4-methoxy-3-methyl-phenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3S)-3-[(4-methoxy-3-methyl-phen…

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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) 1.01 7.41 -45.36 1 4 1 40 250.318 4 ↓
Mid Mid (pH 6-8) 1.01 4.94 -9.53 0 4 0 39 249.31 4 ↓

Analogs

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Popular Name: (3R)-3-[(4-methoxyphenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3R)-3-[(4-methoxyphenyl)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) 0.63 6.66 -45.4 1 4 1 40 236.291 4 ↓
Mid Mid (pH 6-8) 0.63 4.26 -9.45 0 4 0 39 235.283 4 ↓

Analogs

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Popular Name: (3S)-3-[(4-methoxyphenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3S)-3-[(4-methoxyphenyl)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) 0.63 6.66 -45.46 1 4 1 40 236.291 4 ↓
Mid Mid (pH 6-8) 0.63 4.19 -9.71 0 4 0 39 235.283 4 ↓

Analogs

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Popular Name: (3R)-3-[(4-fluorophenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3R)-3-[(4-fluorophenyl)methyl-m…

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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) 0.74 5.03 -8.67 0 3 0 30 223.247 3 ↓
Mid Mid (pH 6-8) 0.74 7.43 -48.06 1 3 1 31 224.255 3 ↓

Analogs

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Popular Name: (3S)-3-[(4-fluorophenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3S)-3-[(4-fluorophenyl)methyl-m…

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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) 0.74 5.16 -8.79 0 3 0 30 223.247 3 ↓
Mid Mid (pH 6-8) 0.74 7.43 -44.78 1 3 1 31 224.255 3 ↓

Analogs

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Popular Name: (3S,5R)-3-[(4-fluorophenyl)methyl-methyl-amino]-5-methyl-tetrahydrofuran-2-one (3S,5R)-3-[(4-fluorophenyl)methy…

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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) 0.85 5.92 -8.67 0 3 0 30 237.274 3 ↓
Mid Mid (pH 6-8) 0.85 8.2 -45.16 1 3 1 31 238.282 3 ↓

Analogs

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Popular Name: (3S,5S)-3-[(4-fluorophenyl)methyl-methyl-amino]-5-methyl-tetrahydrofuran-2-one (3S,5S)-3-[(4-fluorophenyl)methy…

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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) 0.85 5.65 -8.54 0 3 0 30 237.274 3 ↓
Mid Mid (pH 6-8) 0.85 8.1 -48.36 1 3 1 31 238.282 3 ↓

Analogs

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Popular Name: (3R,5R)-3-[(4-fluorophenyl)methyl-methyl-amino]-5-methyl-tetrahydrofuran-2-one (3R,5R)-3-[(4-fluorophenyl)methy…

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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) 0.85 5.71 -8.08 0 3 0 30 237.274 3 ↓
Mid Mid (pH 6-8) 0.85 8.16 -49 1 3 1 31 238.282 3 ↓

Analogs

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Popular Name: (3R,5S)-3-[(4-fluorophenyl)methyl-methyl-amino]-5-methyl-tetrahydrofuran-2-one (3R,5S)-3-[(4-fluorophenyl)methy…

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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) 0.85 5.92 -8.68 0 3 0 30 237.274 3 ↓
Mid Mid (pH 6-8) 0.85 8.21 -45.21 1 3 1 31 238.282 3 ↓

Analogs

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Popular Name: (3R)-3-[(4-methoxy-3,5-dimethyl-phenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3R)-3-[(4-methoxy-3,5-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) 1.38 8.08 -46.11 1 4 1 40 264.345 4 ↓
Mid Mid (pH 6-8) 1.38 5.67 -9.34 0 4 0 39 263.337 4 ↓

Analogs

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Popular Name: (3S)-3-[(4-methoxy-3,5-dimethyl-phenyl)methyl-methyl-amino]tetrahydrofuran-2-one (3S)-3-[(4-methoxy-3,5-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) 1.38 8.08 -43.04 1 4 1 40 264.345 4 ↓
Mid Mid (pH 6-8) 1.38 5.8 -9.58 0 4 0 39 263.337 4 ↓

Analogs

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Popular Name: (3S,5R)-3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-5-methyl-tetrahydrofuran-2-one (3S,5R)-3-[[(1S)-1-(2-chlorophen…

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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) 1.63 6.61 -6.54 1 3 0 38 253.729 3 ↓
Mid Mid (pH 6-8) 1.63 7.42 -41.74 2 3 1 43 254.737 3 ↓

Analogs

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Popular Name: (3S,5S)-3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-5-methyl-tetrahydrofuran-2-one (3S,5S)-3-[[(1S)-1-(2-chlorophen…

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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) 1.63 6.5 -6.62 1 3 0 38 253.729 3 ↓
Mid Mid (pH 6-8) 1.63 7.32 -41.69 2 3 1 43 254.737 3 ↓

Analogs

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Popular Name: (3R,5R)-3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-5-methyl-tetrahydrofuran-2-one (3R,5R)-3-[[(1S)-1-(2-chlorophen…

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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) 1.63 6.55 -11.03 1 3 0 38 253.729 3 ↓
Mid Mid (pH 6-8) 1.63 7.36 -47.71 2 3 1 43 254.737 3 ↓

Analogs

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Popular Name: (3R,5S)-3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-5-methyl-tetrahydrofuran-2-one (3R,5S)-3-[[(1S)-1-(2-chlorophen…

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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) 1.63 6.55 -11.17 1 3 0 38 253.729 3 ↓
Mid Mid (pH 6-8) 1.63 7.37 -46.34 2 3 1 43 254.737 3 ↓

Analogs

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Popular Name: (3S,5R)-5-methyl-3-[methyl-[(4-nitrophenyl)methyl]amino]tetrahydrofuran-2-one (3S,5R)-5-methyl-3-[methyl-[(4-n…

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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) 0.64 6.57 -11.5 0 6 0 75 264.281 4 ↓
Mid Mid (pH 6-8) 0.64 8.85 -54.97 1 6 1 77 265.289 4 ↓

Analogs

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Popular Name: (3S,5S)-5-methyl-3-[methyl-[(4-nitrophenyl)methyl]amino]tetrahydrofuran-2-one (3S,5S)-5-methyl-3-[methyl-[(4-n…

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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) 0.64 6.3 -11.5 0 6 0 75 264.281 4 ↓
Mid Mid (pH 6-8) 0.64 8.75 -59.98 1 6 1 77 265.289 4 ↓

Analogs

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Popular Name: (3R,5R)-5-methyl-3-[methyl-[(4-nitrophenyl)methyl]amino]tetrahydrofuran-2-one (3R,5R)-5-methyl-3-[methyl-[(4-n…

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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) 0.64 6.36 -11.17 0 6 0 75 264.281 4 ↓
Mid Mid (pH 6-8) 0.64 8.81 -60.66 1 6 1 77 265.289 4 ↓

Analogs

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Popular Name: (3R,5S)-5-methyl-3-[methyl-[(4-nitrophenyl)methyl]amino]tetrahydrofuran-2-one (3R,5S)-5-methyl-3-[methyl-[(4-n…

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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) 0.64 6.44 -11.52 0 6 0 75 264.281 4 ↓
Mid Mid (pH 6-8) 0.64 8.84 -59.94 1 6 1 77 265.289 4 ↓

Analogs

37085129
37085129

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Popular Name: (3R)-3-[methyl-[(4-nitrophenyl)methyl]amino]tetrahydrofuran-2-one (3R)-3-[methyl-[(4-nitrophenyl)m…

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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) 0.53 5.67 -11.71 0 6 0 75 250.254 4 ↓
Mid Mid (pH 6-8) 0.53 8.08 -59.49 1 6 1 77 251.262 4 ↓

Analogs

37085129
37085129

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Popular Name: (3S)-3-[methyl-[(4-nitrophenyl)methyl]amino]tetrahydrofuran-2-one (3S)-3-[methyl-[(4-nitrophenyl)m…

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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) 0.53 5.61 -11.55 0 6 0 75 250.254 4 ↓
Mid Mid (pH 6-8) 0.53 8.08 -59.48 1 6 1 77 251.262 4 ↓

Parameters Provided:

ring.id = 15623
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 = 15623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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