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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-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) -0.78 -0.52 -62.47 3 6 1 94 274.366 3 ↓
Hi High (pH 8-9.5) -0.78 -0.91 -15.78 2 6 0 93 273.358 3 ↓
Hi High (pH 8-9.5) -0.78 -0.78 -14.67 2 6 0 93 273.358 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-methyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-methyl-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) -0.78 -0.56 -62.99 3 6 1 94 274.366 3 ↓
Hi High (pH 8-9.5) -0.78 -0.95 -14.58 2 6 0 93 273.358 3 ↓
Hi High (pH 8-9.5) -0.78 -0.81 -13.37 2 6 0 93 273.358 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3R)-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) -1.22 -0.82 -58.41 3 6 1 94 260.339 3 ↓
Hi High (pH 8-9.5) -1.22 -1.16 -16.57 2 6 0 93 259.331 3 ↓
Hi High (pH 8-9.5) -1.22 -1.22 -15.5 2 6 0 93 259.331 3 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3S)-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) -1.22 -0.8 -59.89 3 6 1 94 260.339 3 ↓
Hi High (pH 8-9.5) -1.22 -1.14 -16.68 2 6 0 93 259.331 3 ↓
Hi High (pH 8-9.5) -1.22 -1.19 -15.36 2 6 0 93 259.331 3 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-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) -0.51 0.27 -62.07 3 6 1 94 288.393 4 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-methyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-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) -0.51 0.23 -62.24 3 6 1 94 288.393 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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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) 0.55 1.33 -57.51 3 6 1 94 316.447 4 ↓
Hi High (pH 8-9.5) 0.55 0.94 -12.06 2 6 0 93 315.439 4 ↓
Hi High (pH 8-9.5) 0.55 0.94 -13.02 2 6 0 93 315.439 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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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) 0.55 1.39 -57.67 3 6 1 94 316.447 4 ↓
Hi High (pH 8-9.5) 0.55 1.01 -13.44 2 6 0 93 315.439 4 ↓
Hi High (pH 8-9.5) 0.55 1.01 -14.48 2 6 0 93 315.439 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-isopropy…

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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) -0.03 1.09 -57.8 3 6 1 94 302.42 4 ↓
Hi High (pH 8-9.5) -0.03 0.69 -14.95 2 6 0 93 301.412 4 ↓
Hi High (pH 8-9.5) -0.03 0.69 -13.88 2 6 0 93 301.412 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-isopropyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-isopropy…

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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) -0.03 1.04 -57.86 3 6 1 94 302.42 4 ↓
Hi High (pH 8-9.5) -0.03 0.65 -13.55 2 6 0 93 301.412 4 ↓
Hi High (pH 8-9.5) -0.03 0.65 -12.41 2 6 0 93 301.412 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-ethyl-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) -0.27 0.5 -57.97 3 6 1 94 288.393 4 ↓
Hi High (pH 8-9.5) -0.27 0.11 -15.64 2 6 0 93 287.385 4 ↓
Hi High (pH 8-9.5) -0.27 0.11 -14.43 2 6 0 93 287.385 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-ethyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-ethyl-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) -0.27 0.46 -58 3 6 1 94 288.393 4 ↓
Hi High (pH 8-9.5) -0.27 0.07 -14.26 2 6 0 93 287.385 4 ↓
Hi High (pH 8-9.5) -0.27 0.07 -13.09 2 6 0 93 287.385 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3R)-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) 0.28 1.27 -58.11 3 6 1 94 302.42 5 ↓
Hi High (pH 8-9.5) 0.28 0.88 -15.39 2 6 0 93 301.412 5 ↓
Hi High (pH 8-9.5) 0.28 0.88 -14.15 2 6 0 93 301.412 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(2-aminoethyl)-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3S)-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) 0.28 1.23 -58.19 3 6 1 94 302.42 5 ↓
Hi High (pH 8-9.5) 0.28 0.84 -14.01 2 6 0 93 301.412 5 ↓
Hi High (pH 8-9.5) 0.28 0.84 -12.88 2 6 0 93 301.412 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3R)-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) -0.95 0.01 -57.03 3 6 1 94 274.366 4 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3S)-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) -0.95 0.03 -56.42 3 6 1 94 274.366 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(3R)-1,1-dioxothiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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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) 0.10 0.94 -59.67 3 6 1 94 302.42 4 ↓
Hi High (pH 8-9.5) 0.10 0.55 -15.05 2 6 0 93 301.412 4 ↓
Hi High (pH 8-9.5) 0.10 0.54 -14.1 2 6 0 93 301.412 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-5-tert-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-5-tert-but…

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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) 0.10 0.96 -58.81 3 6 1 94 302.42 4 ↓
Hi High (pH 8-9.5) 0.10 0.57 -15.31 2 6 0 93 301.412 4 ↓
Hi High (pH 8-9.5) 0.10 0.56 -14.03 2 6 0 93 301.412 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3R)-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) -0.48 0.64 -59.9 3 6 1 94 288.393 4 ↓
Hi High (pH 8-9.5) -0.48 0.25 -15.49 2 6 0 93 287.385 4 ↓
Hi High (pH 8-9.5) -0.48 0.25 -14.39 2 6 0 93 287.385 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3S)-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) -0.48 0.67 -58.94 3 6 1 94 288.393 4 ↓
Hi High (pH 8-9.5) -0.48 0.28 -15.65 2 6 0 93 287.385 4 ↓
Hi High (pH 8-9.5) -0.48 0.27 -14.41 2 6 0 93 287.385 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3R)-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) -0.72 0.06 -60.08 3 6 1 94 274.366 4 ↓
Hi High (pH 8-9.5) -0.72 -0.33 -16.24 2 6 0 93 273.358 4 ↓
Hi High (pH 8-9.5) -0.72 -0.33 -15.21 2 6 0 93 273.358 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3S)-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) -0.72 0.09 -59.17 3 6 1 94 274.366 4 ↓
Hi High (pH 8-9.5) -0.72 -0.3 -16.42 2 6 0 93 273.358 4 ↓
Hi High (pH 8-9.5) -0.72 -0.3 -15.09 2 6 0 93 273.358 4 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3R)-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) -0.16 0.83 -60.23 3 6 1 94 288.393 5 ↓
Hi High (pH 8-9.5) -0.16 0.44 -14.88 2 6 0 93 287.385 5 ↓
Hi High (pH 8-9.5) -0.16 0.44 -16.3 2 6 0 93 287.385 5 ↓

Analogs

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Popular Name: (4R)-4-(2-aminoethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(2-aminoethyl)-2-[(3S)-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) -0.16 0.86 -59.3 3 6 1 94 288.393 5 ↓
Hi High (pH 8-9.5) -0.16 0.46 -14.86 2 6 0 93 287.385 5 ↓
Hi High (pH 8-9.5) -0.16 0.46 -15.85 2 6 0 93 287.385 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-ethyl-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) 0.00 1.28 -55.93 3 6 1 94 302.42 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-ethyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-ethyl-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) 0.00 1.24 -55.45 3 6 1 94 302.42 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-isopropyl-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-isoprop…

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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) 0.24 1.85 -55.75 3 6 1 94 316.447 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-isopropyl-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-isoprop…

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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) 0.24 1.82 -55.27 3 6 1 94 316.447 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3R)-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) 0.56 2.05 -55.96 3 6 1 94 316.447 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3S)-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) 0.56 2.01 -55.53 3 6 1 94 316.447 6 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3R)-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) -0.45 0.84 -57.27 3 6 1 94 288.393 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-ethyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3S)-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) -0.45 0.86 -56.75 3 6 1 94 288.393 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-5-tert-butyl-2-[(3R)-1,1-dioxothiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-tert-bu…

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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) 0.37 1.72 -56.96 3 6 1 94 316.447 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-5-tert-butyl-2-[(3S)-1,1-dioxothiolan-3-yl]-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-5-tert-bu…

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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) 0.37 1.74 -56.4 3 6 1 94 316.447 5 ↓

Analogs

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Popular Name: (4R)-4-(3-aminopropyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3R)-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) -0.21 1.42 -56.99 3 6 1 94 302.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-isopropyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3S)-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) -0.21 1.45 -56.4 3 6 1 94 302.42 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(3R)-1,1-dioxothiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3R)-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) 0.11 1.61 -57.27 3 6 1 94 302.42 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(3-aminopropyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-propyl-4H-pyrazol-3-one (4R)-4-(3-aminopropyl)-2-[(3S)-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) 0.11 1.63 -56.78 3 6 1 94 302.42 6 ↓

Parameters Provided:

ring.id = 362280
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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 = 362280 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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