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Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-(2-thienylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 0.94 2.93 -50.8 2 4 1 51 289.446 6 ↓
Mid Mid (pH 6-8) 0.94 1.78 -61.71 2 4 1 54 289.446 6 ↓
Mid Mid (pH 6-8) 0.94 0.6 -11.94 1 4 0 49 288.438 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N-(2-thienylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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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) 0.94 2.97 -52.18 2 4 1 51 289.446 6 ↓
Mid Mid (pH 6-8) 0.94 1.78 -62.14 2 4 1 54 289.446 6 ↓
Mid Mid (pH 6-8) 0.94 0.64 -12.42 1 4 0 49 288.438 6 ↓

Analogs

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Popular Name: N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N'-(2-thienylmethyl)ethane-1,2-diamine N-[(3R)-1,1-dioxothiolan-3-yl]-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) 0.94 1.67 -55.52 2 4 1 54 289.446 6 ↓
Mid Mid (pH 6-8) 0.94 0.31 -11.66 1 4 0 49 288.438 6 ↓
Lo Low (pH 4.5-6) 0.94 4.14 -143.98 3 4 2 55 290.454 6 ↓

Analogs

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Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-N'-(2-thienylmethyl)ethane-1,2-diamine N-[(3S)-1,1-dioxothiolan-3-yl]-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) 0.94 1.91 -55.56 2 4 1 54 289.446 6 ↓
Mid Mid (pH 6-8) 0.94 0.56 -11.91 1 4 0 49 288.438 6 ↓
Lo Low (pH 4.5-6) 0.94 2.81 -56.05 2 4 1 51 289.446 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.32 2.24 -55.64 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.32 0.87 -12.32 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.32 3.35 -57.39 2 4 1 51 303.473 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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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) 1.32 2.48 -55.68 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.32 1.12 -12.09 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.32 3.37 -57.04 2 4 1 51 303.473 6 ↓

Analogs

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Popular Name: N'-[(5-chloro-2-thienyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N'-[(5-chloro-2-thienyl)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) 1.75 2.29 -60.01 2 4 1 54 323.891 6 ↓
Mid Mid (pH 6-8) 1.75 0.93 -11.53 1 4 0 49 322.883 6 ↓
Lo Low (pH 4.5-6) 1.75 3.42 -58.03 2 4 1 51 323.891 6 ↓

Analogs

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Popular Name: N'-[(5-chloro-2-thienyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N'-[(5-chloro-2-thienyl)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) 1.75 2.53 -60.02 2 4 1 54 323.891 6 ↓
Mid Mid (pH 6-8) 1.75 1.18 -11.76 1 4 0 49 322.883 6 ↓
Lo Low (pH 4.5-6) 1.75 4.8 -152.2 3 4 2 55 324.899 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.17 2.5 -55.38 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.17 1.14 -12.34 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.17 4.97 -144.11 3 4 2 55 304.481 6 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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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) 1.17 2.74 -55.48 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.17 1.39 -12.19 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.17 3.64 -56.51 2 4 1 51 303.473 6 ↓

Analogs

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Popular Name: N'-[(4-bromo-2-thienyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N'-[(4-bromo-2-thienyl)methyl]-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) 1.68 2.28 -58.59 2 4 1 54 368.342 6 ↓
Mid Mid (pH 6-8) 1.68 0.92 -11.7 1 4 0 49 367.334 6 ↓
Lo Low (pH 4.5-6) 1.68 4.74 -148.43 3 4 2 55 369.35 6 ↓

Analogs

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Popular Name: N'-[(4-bromo-2-thienyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N'-[(4-bromo-2-thienyl)methyl]-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) 1.68 2.52 -58.78 2 4 1 54 368.342 6 ↓
Mid Mid (pH 6-8) 1.68 1.17 -12.01 1 4 0 49 367.334 6 ↓
Lo Low (pH 4.5-6) 1.68 4.77 -150.31 3 4 2 55 369.35 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1S)-1-(2-thienyl)ethyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.50 2.18 -52.62 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.50 0.97 -11.52 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.50 4.66 -141.75 3 4 2 55 304.481 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N'-methyl-N-[(1R)-1-(2-thienyl)ethyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.50 2.18 -52.56 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.50 1.01 -12.03 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.50 4.67 -141.79 3 4 2 55 304.481 6 ↓

Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(5-chloro-2-thienyl)methyl]-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) 1.75 3.55 -54.88 2 4 1 51 323.891 6 ↓
Mid Mid (pH 6-8) 1.75 2.4 -63.42 2 4 1 54 323.891 6 ↓
Mid Mid (pH 6-8) 1.75 4.71 -153.11 3 4 2 55 324.899 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5-chloro-2-thienyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(5-chloro-2-thienyl)methyl]-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) 1.75 3.56 -55.84 2 4 1 51 323.891 6 ↓
Mid Mid (pH 6-8) 1.75 2.4 -63.32 2 4 1 54 323.891 6 ↓
Mid Mid (pH 6-8) 1.75 1.26 -12.22 1 4 0 49 322.883 6 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(4-bromo-2-thienyl)methyl]-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) 1.68 3.54 -53.7 2 4 1 51 368.342 6 ↓
Mid Mid (pH 6-8) 1.68 1.21 -11.77 1 4 0 49 367.334 6 ↓
Mid Mid (pH 6-8) 1.68 2.39 -63.05 2 4 1 54 368.342 6 ↓

Analogs

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Popular Name: N-[(4-bromo-2-thienyl)methyl]-N'-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-ethane-1,2-diamine N-[(4-bromo-2-thienyl)methyl]-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) 1.68 3.55 -54.86 2 4 1 51 368.342 6 ↓
Mid Mid (pH 6-8) 1.68 1.24 -12.22 1 4 0 49 367.334 6 ↓
Mid Mid (pH 6-8) 1.68 4.7 -151.58 3 4 2 55 369.35 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1S)-1-(2-thienyl)ethyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.50 3.49 -48.33 2 4 1 51 303.473 6 ↓
Mid Mid (pH 6-8) 1.50 2.37 -62.43 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.50 4.65 -145.75 3 4 2 55 304.481 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-N-[(1R)-1-(2-thienyl)ethyl]ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.50 3.48 -48.28 2 4 1 51 303.473 6 ↓
Mid Mid (pH 6-8) 1.50 4.64 -145.58 3 4 2 55 304.481 6 ↓
Mid Mid (pH 6-8) 1.50 2.36 -62.32 2 4 1 54 303.473 6 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-isopropyl-N-(2-thienylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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 3.47 -49.12 2 4 1 51 317.5 7 ↓
Mid Mid (pH 6-8) 1.62 4.63 -149.43 3 4 2 55 318.508 7 ↓
Mid Mid (pH 6-8) 1.62 1.82 -11.3 1 4 0 49 316.492 7 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-isopropyl-N-(2-thienylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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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 3.5 -50.4 2 4 1 51 317.5 7 ↓
Mid Mid (pH 6-8) 1.62 4.66 -149.57 3 4 2 55 318.508 7 ↓
Mid Mid (pH 6-8) 1.62 2.99 -60.56 2 4 1 54 317.5 7 ↓

Analogs

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Popular Name: N'-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-N-(2-thienylmethyl)ethane-1,2-diamine N'-[(3R)-1,1-dioxothiolan-3-yl]-…

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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) 1.32 3.61 -49.69 2 4 1 51 303.473 7 ↓
Mid Mid (pH 6-8) 1.32 2.36 -62.98 2 4 1 54 303.473 7 ↓
Mid Mid (pH 6-8) 1.32 1.2 -11.73 1 4 0 49 302.465 7 ↓

Analogs

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Popular Name: N'-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-(2-thienylmethyl)ethane-1,2-diamine N'-[(3S)-1,1-dioxothiolan-3-yl]-…

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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) 1.32 3.64 -50.96 2 4 1 51 303.473 7 ↓
Mid Mid (pH 6-8) 1.32 4.78 -150.27 3 4 2 55 304.481 7 ↓
Mid Mid (pH 6-8) 1.32 2.38 -63.06 2 4 1 54 303.473 7 ↓

Analogs

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Popular Name: (2S)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-N1-(2-thienylmethyl)propane-1,2-diamine (2S)-N2-[(3R)-1,1-dioxothiolan-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) 1.27 2.77 -56.05 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.27 1.46 -11.72 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.27 3.24 -50.77 2 4 1 51 303.473 6 ↓

Analogs

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Popular Name: (2R)-N2-[(3R)-1,1-dioxothiolan-3-yl]-N2-methyl-N1-(2-thienylmethyl)propane-1,2-diamine (2R)-N2-[(3R)-1,1-dioxothiolan-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) 1.27 2.92 -52.81 2 4 1 54 303.473 6 ↓
Mid Mid (pH 6-8) 1.27 2.14 -11.05 1 4 0 49 302.465 6 ↓
Lo Low (pH 4.5-6) 1.27 4.65 -51.93 2 4 1 51 303.473 6 ↓

Parameters Provided:

ring.id = 54481
filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 54481 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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