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Analogs

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Popular Name: (6R)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine-2,5-dione (6R)-6-(3-aminopropyl)-1-[(4-hyd…

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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) -1.30 -0.48 -55.89 5 7 1 107 308.358 6 ↓

Analogs

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Popular Name: (6S)-6-(3-aminopropyl)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperazine-2,5-dione (6S)-6-(3-aminopropyl)-1-[(4-hyd…

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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) -1.30 -0.69 -62.12 5 7 1 107 308.358 6 ↓

Analogs

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Popular Name: (3R,6R)-6-[(3S)-4-amino-3-hydroxy-butyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-propyl-piperazine-2,5-dio (3R,6R)-6-[(3S)-4-amino-3-hydrox…

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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) -0.83 -2.54 -53.93 7 8 1 138 366.438 8 ↓
Hi High (pH 8-9.5) -0.83 -3.01 -12.36 6 8 0 136 365.43 8 ↓

Analogs

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Popular Name: (3S,6R)-6-[(3S)-4-amino-3-hydroxy-butyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-propyl-piperazine-2,5-dio (3S,6R)-6-[(3S)-4-amino-3-hydrox…

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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) -0.83 -2.63 -52.15 7 8 1 138 366.438 8 ↓
Hi High (pH 8-9.5) -0.83 -3.09 -12.09 6 8 0 136 365.43 8 ↓

Analogs

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Popular Name: (3R,6S)-6-[(3S)-4-amino-3-hydroxy-butyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-propyl-piperazine-2,5-dio (3R,6S)-6-[(3S)-4-amino-3-hydrox…

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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) -0.83 -2.83 -58.87 7 8 1 138 366.438 8 ↓
Hi High (pH 8-9.5) -0.83 -3.3 -14.41 6 8 0 136 365.43 8 ↓

Analogs

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Popular Name: (3S,6S)-6-[(3S)-4-amino-3-hydroxy-butyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-propyl-piperazine-2,5-dio (3S,6S)-6-[(3S)-4-amino-3-hydrox…

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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) -0.83 -2.76 -58.96 7 8 1 138 366.438 8 ↓
Hi High (pH 8-9.5) -0.83 -3.22 -14.59 6 8 0 136 365.43 8 ↓

Analogs

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Popular Name: 3-[(2R,5R)-1-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2R,5R)-1-[(3,4-dihydroxyphen…

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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) -0.30 1.68 -50.53 3 8 -1 130 335.336 6 ↓

Analogs

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Popular Name: 3-[(2R,5S)-1-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2R,5S)-1-[(3,4-dihydroxyphen…

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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) -0.30 1.61 -52.96 3 8 -1 130 335.336 6 ↓

Analogs

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Popular Name: 3-[(2S,5R)-1-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2S,5R)-1-[(3,4-dihydroxyphen…

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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) -0.30 1.38 -50 3 8 -1 130 335.336 6 ↓

Analogs

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Popular Name: 3-[(2S,5S)-1-[(3,4-dihydroxyphenyl)methyl]-5-ethyl-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2S,5S)-1-[(3,4-dihydroxyphen…

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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) -0.30 1.45 -50.75 3 8 -1 130 335.336 6 ↓

Analogs

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Popular Name: 3-[(2R,5S)-5-(chloromethyl)-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanamide 3-[(2R,5S)-5-(chloromethyl)-1-[(…

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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) -1.09 -2.38 -16.86 5 8 0 133 355.778 6 ↓

Analogs

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Popular Name: 3-[(2S,5S)-5-(chloromethyl)-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanamide 3-[(2S,5S)-5-(chloromethyl)-1-[(…

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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) -1.09 -2.65 -19.85 5 8 0 133 355.778 6 ↓

Analogs

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Popular Name: 3-[(2R,5R)-5-(chloromethyl)-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanamide 3-[(2R,5R)-5-(chloromethyl)-1-[(…

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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) -1.09 -2.35 -15.33 5 8 0 133 355.778 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S,5R)-5-(chloromethyl)-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanamide 3-[(2S,5R)-5-(chloromethyl)-1-[(…

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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) -1.09 -2.61 -20.41 5 8 0 133 355.778 6 ↓

Analogs

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Popular Name: (3R,6R)-3-(3-aminopropyl)-1-[(3,4-dihydroxyphenyl)methyl]-6-(hydroxymethyl)piperazine-2,5-dione (3R,6R)-3-(3-aminopropyl)-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) -2.25 -4.54 -56.79 7 8 1 138 324.357 6 ↓

Analogs

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Popular Name: (3R,6S)-3-(3-aminopropyl)-1-[(3,4-dihydroxyphenyl)methyl]-6-(hydroxymethyl)piperazine-2,5-dione (3R,6S)-3-(3-aminopropyl)-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) -2.25 -4.94 -54.88 7 8 1 138 324.357 6 ↓

Analogs

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Popular Name: (3S,6R)-3-(3-aminopropyl)-1-[(3,4-dihydroxyphenyl)methyl]-6-(hydroxymethyl)piperazine-2,5-dione (3S,6R)-3-(3-aminopropyl)-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) -2.25 -5.06 -55.7 7 8 1 138 324.357 6 ↓

Analogs

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Popular Name: (3S,6S)-3-(3-aminopropyl)-1-[(3,4-dihydroxyphenyl)methyl]-6-(hydroxymethyl)piperazine-2,5-dione (3S,6S)-3-(3-aminopropyl)-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) -2.25 -4.58 -55.98 7 8 1 138 324.357 6 ↓

Analogs

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Popular Name: 3-[(2R,5R)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2R,5R)-5-tert-butyl-1-[(3,4-…

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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) 0.52 2.42 -50.75 3 8 -1 130 363.39 6 ↓

Analogs

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Popular Name: 3-[(2R,5S)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2R,5S)-5-tert-butyl-1-[(3,4-…

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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) 0.52 2.75 -52.45 3 8 -1 130 363.39 6 ↓

Analogs

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Popular Name: 3-[(2S,5R)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2S,5R)-5-tert-butyl-1-[(3,4-…

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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) 0.52 2.85 -51.31 3 8 -1 130 363.39 6 ↓

Analogs

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Popular Name: 3-[(2S,5S)-5-tert-butyl-1-[(3,4-dihydroxyphenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2S,5S)-5-tert-butyl-1-[(3,4-…

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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) 0.52 2.64 -50.51 3 8 -1 130 363.39 6 ↓

Analogs

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Popular Name: (3R,6R)-6-[2-(2-aminoethoxy)ethyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1R)-1-methylpropyl]piperazine (3R,6R)-6-[2-(2-aminoethoxy)ethy…

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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) -0.28 -0.2 -51.63 6 8 1 127 380.465 9 ↓
Hi High (pH 8-9.5) -0.28 -0.65 -11.45 5 8 0 125 379.457 9 ↓

Analogs

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Popular Name: (3R,6R)-6-[2-(2-aminoethoxy)ethyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1S)-1-methylpropyl]piperazine (3R,6R)-6-[2-(2-aminoethoxy)ethy…

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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) -0.28 -0.6 -51.76 6 8 1 127 380.465 9 ↓
Hi High (pH 8-9.5) -0.28 -1.05 -11.62 5 8 0 125 379.457 9 ↓

Analogs

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Popular Name: (3S,6R)-6-[2-(2-aminoethoxy)ethyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1R)-1-methylpropyl]piperazine (3S,6R)-6-[2-(2-aminoethoxy)ethy…

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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) -0.28 -0.25 -48.78 6 8 1 127 380.465 9 ↓
Hi High (pH 8-9.5) -0.28 -0.7 -12.21 5 8 0 125 379.457 9 ↓

Analogs

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Popular Name: (3S,6R)-6-[2-(2-aminoethoxy)ethyl]-1-[(3,4-dihydroxyphenyl)methyl]-3-[(1S)-1-methylpropyl]piperazine (3S,6R)-6-[2-(2-aminoethoxy)ethy…

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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) -0.28 -0.28 -48.54 6 8 1 127 380.465 9 ↓
Hi High (pH 8-9.5) -0.28 -0.73 -11.98 5 8 0 125 379.457 9 ↓

Analogs

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Popular Name: 3-[(2R)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2R)-1-[(4-hydroxy-3-methoxy-…

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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) -0.86 2.07 -51.21 2 8 -1 119 321.309 6 ↓

Analogs

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Popular Name: 3-[(2S)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]-3,6-dioxo-piperazin-2-yl]propanoic 3-[(2S)-1-[(4-hydroxy-3-methoxy-…

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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) -0.86 1.87 -50.35 2 8 -1 119 321.309 6 ↓

Parameters Provided:

ring.id = 195801
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 195801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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