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Popular Name: (2R)-2-amino-2-phenyl-N-(2-pyridylmethyl)propanamide (2R)-2-amino-2-phenyl-N-(2-pyrid…

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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 3.17 -9 3 4 0 68 255.321 4 ↓
Mid Mid (pH 6-8) 1.09 3.47 -50.46 4 4 1 70 256.329 4 ↓
Lo Low (pH 4.5-6) 1.09 3.88 -108.32 5 4 2 71 257.337 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-N-(2-pyridylmethyl)propanamide (2S)-2-amino-2-phenyl-N-(2-pyrid…

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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 3.24 -9.38 3 4 0 68 255.321 4 ↓
Mid Mid (pH 6-8) 1.09 3.47 -48.84 4 4 1 70 256.329 4 ↓
Lo Low (pH 4.5-6) 1.09 3.88 -107.14 5 4 2 71 257.337 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-[(1S)-1-(2-pyridyl)ethyl]propanamide (2R)-2-amino-2-phenyl-N-[(1S)-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) 1.64 4.32 -7.85 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.64 4.56 -46.13 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.64 4.76 -107.5 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-[(1R)-1-(2-pyridyl)ethyl]propanamide (2R)-2-amino-2-phenyl-N-[(1R)-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) 1.64 4.32 -7.95 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.64 4.56 -46.69 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.64 4.76 -107.06 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-N-[(1S)-1-(2-pyridyl)ethyl]propanamide (2S)-2-amino-2-phenyl-N-[(1S)-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) 1.64 4.26 -7.84 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.64 4.56 -46.58 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.64 4.76 -107.03 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-N-[(1R)-1-(2-pyridyl)ethyl]propanamide (2S)-2-amino-2-phenyl-N-[(1R)-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) 1.64 4.26 -7.75 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.64 4.56 -46.06 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.64 4.75 -107.46 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-N-methyl-2-phenyl-N-(2-pyridylmethyl)propanamide (2R)-2-amino-N-methyl-2-phenyl-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) 1.33 5.52 -12.56 2 4 0 59 269.348 4 ↓
Mid Mid (pH 6-8) 1.33 5.27 -45.49 3 4 1 61 270.356 4 ↓
Lo Low (pH 4.5-6) 1.33 5.68 -96.12 4 4 2 62 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-N-methyl-2-phenyl-N-(2-pyridylmethyl)propanamide (2S)-2-amino-N-methyl-2-phenyl-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) 1.33 5.22 -12.73 2 4 0 59 269.348 4 ↓
Mid Mid (pH 6-8) 1.33 5.43 -53.28 3 4 1 61 270.356 4 ↓
Lo Low (pH 4.5-6) 1.33 5.85 -95.92 4 4 2 62 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-N-[(6-methyl-2-pyridyl)methyl]-2-phenyl-propanamide (2R)-2-amino-N-[(6-methyl-2-pyri…

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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 3.84 -9.52 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.14 4.08 -50.46 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.14 4.46 -104.57 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-N-[(6-methyl-2-pyridyl)methyl]-2-phenyl-propanamide (2S)-2-amino-N-[(6-methyl-2-pyri…

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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 3.78 -8.9 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.14 4.08 -48.72 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.14 4.46 -105.31 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1S)-1-(2-pyridyl)ethyl]acetamide 2-(3-aminophenyl)-N-[(1S)-1-(2-p…

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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) 1.06 4.42 -9.58 3 4 0 68 255.321 4 ↓
Lo Low (pH 4.5-6) 1.06 4.6 -39.72 4 4 1 69 256.329 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1R)-1-(2-pyridyl)ethyl]acetamide 2-(3-aminophenyl)-N-[(1R)-1-(2-p…

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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) 1.06 4.42 -9.59 3 4 0 68 255.321 4 ↓
Lo Low (pH 4.5-6) 1.06 4.61 -39.71 4 4 1 69 256.329 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-methyl-N-(2-pyridylmethyl)acetamide 2-(3-aminophenyl)-N-methyl-N-(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) 0.75 5.47 -9.9 2 4 0 59 255.321 4 ↓
Lo Low (pH 4.5-6) 0.75 5.96 -33.49 3 4 1 60 256.329 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-isopropyl-N-(2-pyridylmethyl)acetamide 2-(3-aminophenyl)-N-isopropyl-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) 1.42 7.47 -8.92 2 4 0 59 283.375 5 ↓
Lo Low (pH 4.5-6) 1.42 7.17 -31.18 3 4 1 60 284.383 5 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(6-methyl-2-pyridyl)methyl]acetamide 2-(3-aminophenyl)-N-[(6-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) 0.56 3.94 -11.26 3 4 0 68 255.321 4 ↓
Lo Low (pH 4.5-6) 0.56 4.32 -37.04 4 4 1 69 256.329 4 ↓

Analogs

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Popular Name: 2-(4-hexoxyphenyl)-N-(2-pyridylmethyl)acetamide 2-(4-hexoxyphenyl)-N-(2-pyridylm…

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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) 3.96 8.83 -11.47 1 4 0 51 326.44 10 ↓
Lo Low (pH 4.5-6) 3.96 9.24 -41.26 2 4 1 52 327.448 10 ↓

Analogs

12537513
12537513

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Popular Name: 2-(2-fluorophenyl)-N-[(1R)-1-(2-pyridyl)ethyl]acetamide 2-(2-fluorophenyl)-N-[(1R)-1-(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) 2.13 6.58 -9.91 1 3 0 42 258.296 4 ↓
Lo Low (pH 4.5-6) 2.13 6.93 -40.64 2 3 1 43 259.304 4 ↓

Analogs

12537511
12537511

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Popular Name: 2-(2-fluorophenyl)-N-[(1S)-1-(2-pyridyl)ethyl]acetamide 2-(2-fluorophenyl)-N-[(1S)-1-(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) 2.13 6.58 -10 1 3 0 42 258.296 4 ↓
Lo Low (pH 4.5-6) 2.13 6.93 -40.04 2 3 1 43 259.304 4 ↓

Analogs

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Popular Name: 2-(2-bromo-4,5-diethoxy-phenyl)-N-(2-pyridylmethyl)acetamide 2-(2-bromo-4,5-diethoxy-phenyl)-…

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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) 2.59 6.98 -13 1 5 0 60 393.281 8 ↓
Lo Low (pH 4.5-6) 2.59 7.39 -42.95 2 5 1 62 394.289 8 ↓

Analogs

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Popular Name: 2-(4-ethoxyphenyl)-N-[(1S)-1-(2-pyridyl)ethyl]acetamide 2-(4-ethoxyphenyl)-N-[(1S)-1-(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) 2.44 6.78 -10.13 1 4 0 51 284.359 6 ↓
Lo Low (pH 4.5-6) 2.44 6.96 -41.25 2 4 1 52 285.367 6 ↓

Analogs

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Popular Name: 2-(4-ethoxyphenyl)-N-[(1R)-1-(2-pyridyl)ethyl]acetamide 2-(4-ethoxyphenyl)-N-[(1R)-1-(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) 2.44 6.78 -10.18 1 4 0 51 284.359 6 ↓
Lo Low (pH 4.5-6) 2.44 6.95 -41.11 2 4 1 52 285.367 6 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-N-[(1S)-1-(2-pyridyl)ethyl]acetamide 2-(4-fluorophenyl)-N-[(1S)-1-(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) 2.17 6.62 -9.37 1 3 0 42 258.296 4 ↓
Lo Low (pH 4.5-6) 2.17 6.8 -41.63 2 3 1 43 259.304 4 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-N-[(1R)-1-(2-pyridyl)ethyl]acetamide 2-(4-fluorophenyl)-N-[(1R)-1-(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) 2.17 6.62 -9.34 1 3 0 42 258.296 4 ↓
Lo Low (pH 4.5-6) 2.17 6.8 -41.57 2 3 1 43 259.304 4 ↓

Analogs

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Popular Name: 2-(2,5-dichlorophenyl)-N-methyl-N-(2-pyridylmethyl)acetamide 2-(2,5-dichlorophenyl)-N-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) 2.98 8.54 -8.13 0 3 0 33 309.196 4 ↓
Lo Low (pH 4.5-6) 2.98 9.03 -31.9 1 3 1 34 310.204 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(hydroxymethyl)propyl]-2-(2-hydroxyphenyl)-N-(2-pyridylmethyl)acetamide N-[(1S)-1-(hydroxymethyl)propyl]…

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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) 1.87 4.34 -12.13 2 5 0 74 314.385 7 ↓
Lo Low (pH 4.5-6) 1.87 4.3 -32.39 3 5 1 75 315.393 7 ↓

Analogs

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Popular Name: N-[(1R)-1-(hydroxymethyl)propyl]-2-(2-hydroxyphenyl)-N-(2-pyridylmethyl)acetamide N-[(1R)-1-(hydroxymethyl)propyl]…

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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) 1.87 4.84 -11.98 2 5 0 74 314.385 7 ↓
Lo Low (pH 4.5-6) 1.87 4.37 -32.44 3 5 1 75 315.393 7 ↓

Analogs

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Popular Name: 2-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-N-methyl-acetamide 2-(4-fluorophenyl)-N-[(4-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) 3.06 8.11 -14.14 0 4 0 42 316.376 5 ↓
Mid Mid (pH 6-8) 3.06 9.45 -37.98 1 4 1 44 317.384 5 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-2-(p-tolyl)-N-(2-pyridylmethyl)acetamide N-(2-cyanoethyl)-2-(p-tolyl)-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) 1.60 9.69 -18.34 0 4 0 57 293.37 6 ↓
Lo Low (pH 4.5-6) 1.60 10.12 -46.42 1 4 1 58 294.378 6 ↓

Analogs

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Popular Name: (2S)-2-methoxy-N-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-N-methyl-2-phenyl-acetamide (2S)-2-methoxy-N-[(4-methoxy-3,5…

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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) 2.66 7.83 -16.79 0 5 0 52 328.412 6 ↓
Mid Mid (pH 6-8) 2.66 9.24 -31.86 1 5 1 53 329.42 6 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-(2-pyridylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide N-(2-cyanoethyl)-N-(2-pyridylmet…

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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) 2.05 10.01 -14.84 0 4 0 57 347.34 7 ↓
Lo Low (pH 4.5-6) 2.05 10.5 -46.02 1 4 1 58 348.348 7 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-(2-pyridylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide N-(2-cyanoethyl)-N-(2-pyridylmet…

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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) 2.02 10.03 -15.13 0 4 0 57 347.34 7 ↓
Lo Low (pH 4.5-6) 2.02 10.51 -44.27 1 4 1 58 348.348 7 ↓

Analogs

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Popular Name: 2-(4-cyanophenyl)-N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]acetamide 2-(4-cyanophenyl)-N-[(1R)-1-(5-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) 1.99 6.2 -11.78 1 5 0 75 295.342 5 ↓
Lo Low (pH 4.5-6) 1.99 6.37 -43.98 2 5 1 76 296.35 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]-2-phenyl-acetamide N-[(1R)-1-(5-methoxy-2-pyridyl)e…

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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) 2.24 5.8 -9.22 1 4 0 51 270.332 5 ↓
Lo Low (pH 4.5-6) 2.24 5.98 -38.5 2 4 1 52 271.34 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(5-hydroxy-2-pyridyl)ethyl]-2-(4-isopropylphenyl)acetamide N-[(1R)-1-(5-hydroxy-2-pyridyl)e…

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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) 3.47 6.56 -26.02 2 4 0 66 298.386 5 ↓
Mid Mid (pH 6-8) 3.47 5.61 -9.41 2 4 0 62 298.386 5 ↓

Analogs

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Popular Name: 2-(3,4-dichlorophenyl)-N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]acetamide 2-(3,4-dichlorophenyl)-N-[(1R)-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) 3.52 6.77 -9.91 1 4 0 51 339.222 5 ↓
Lo Low (pH 4.5-6) 3.52 6.95 -41.74 2 4 1 52 340.23 5 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenyl)-N-[(1R)-1-(5-chloro-2-pyridyl)ethyl]acetamide 2-(4-tert-butylphenyl)-N-[(1R)-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) 4.56 9.36 -7.5 1 3 0 42 330.859 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]-2-(4-methylsulfonylphenyl)acetamide N-[(1R)-1-(5-methoxy-2-pyridyl)e…

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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) 1.11 3.35 -16.61 1 6 0 85 348.424 6 ↓
Lo Low (pH 4.5-6) 1.11 3.52 -47.99 2 6 1 87 349.432 6 ↓

Analogs

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Popular Name: 2-(4-methoxyphenyl)-N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]acetamide 2-(4-methoxyphenyl)-N-[(1R)-1-(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) 2.29 5.1 -10.8 1 5 0 60 300.358 6 ↓
Lo Low (pH 4.5-6) 2.29 5.28 -40.62 2 5 1 62 301.366 6 ↓

Analogs

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Popular Name: methyl 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) 2.41 6.45 -12.97 1 6 0 78 328.368 7 ↓
Lo Low (pH 4.5-6) 2.41 6.63 -44.38 2 6 1 79 329.376 7 ↓

Analogs

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Popular Name: 2-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]acetamide 2-[4-(1-hydroxy-1-methyl-ethyl)p…

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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) 2.38 4.5 -11.65 2 5 0 71 328.412 6 ↓
Lo Low (pH 4.5-6) 2.38 4.68 -40.51 3 5 1 73 329.42 6 ↓

Analogs

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Popular Name: 2-(4-isopropylphenyl)-N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]acetamide 2-(4-isopropylphenyl)-N-[(1R)-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) 3.75 7.73 -8.97 1 4 0 51 312.413 6 ↓
Lo Low (pH 4.5-6) 3.75 7.91 -38.11 2 4 1 52 313.421 6 ↓

Analogs

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Popular Name: (2S)-2-(diethylamino)-N-methyl-2-phenyl-N-(2-pyridylmethyl)acetamide (2S)-2-(diethylamino)-N-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) 2.25 7.84 -11.47 0 4 0 36 311.429 7 ↓
Mid Mid (pH 6-8) 2.25 9.67 -34.11 1 4 1 38 312.437 7 ↓
Lo Low (pH 4.5-6) 2.25 9.73 -85.14 2 4 2 39 313.445 7 ↓

Analogs

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Popular Name: (2R)-2-(diethylamino)-N-methyl-2-phenyl-N-(2-pyridylmethyl)acetamide (2R)-2-(diethylamino)-N-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) 2.25 7.6 -10.62 0 4 0 36 311.429 7 ↓
Mid Mid (pH 6-8) 2.25 9.75 -38.44 1 4 1 38 312.437 7 ↓
Lo Low (pH 4.5-6) 2.25 10.18 -84.45 2 4 2 39 313.445 7 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenyl)-N-[(1R)-1-(5-methoxy-2-pyridyl)ethyl]acetamide 2-(4-tert-butylphenyl)-N-[(1R)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 5 0.48 Binding ≤ 1μM
CAC1I_HUMAN Q9P0X4 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Human 5 0.48 Binding ≤ 10μM

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) 3.94 8.13 -8.93 1 4 0 51 326.44 6 ↓
Lo Low (pH 4.5-6) 3.94 8.3 -38 2 4 1 52 327.448 6 ↓

Analogs

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Popular Name: 2-(3-chlorophenyl)-2,2-difluoro-N-(2-pyridylmethyl)acetamide 2-(3-chlorophenyl)-2,2-difluoro-…

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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) 2.54 6.06 -7.41 1 3 0 42 296.704 4 ↓
Lo Low (pH 4.5-6) 2.54 6.46 -36.57 2 3 1 43 297.712 4 ↓

Analogs

36777059
36777059
20185667
20185667

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Popular Name: 2-(4-aminophenyl)-N-isopropyl-N-(2-pyridylmethyl)acetamide 2-(4-aminophenyl)-N-isopropyl-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) 1.45 7.48 -8.82 2 4 0 59 283.375 5 ↓
Lo Low (pH 4.5-6) 1.45 7.18 -30.7 3 4 1 60 284.383 5 ↓

Analogs

36777732
36777732
36777733
36777733

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Popular Name: (2R)-2-chloro-N-isopropyl-2-phenyl-N-(2-pyridylmethyl)acetamide (2R)-2-chloro-N-isopropyl-2-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) 2.75 9.26 -9.01 0 3 0 33 302.805 5 ↓
Lo Low (pH 4.5-6) 2.75 10.09 -42.71 1 3 1 34 303.813 5 ↓

Analogs

36777732
36777732
36777733
36777733

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Popular Name: (2S)-2-chloro-N-isopropyl-2-phenyl-N-(2-pyridylmethyl)acetamide (2S)-2-chloro-N-isopropyl-2-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) 2.75 9.17 -9.28 0 3 0 33 302.805 5 ↓
Lo Low (pH 4.5-6) 2.75 10.06 -39.88 1 3 1 34 303.813 5 ↓

Analogs

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Popular Name: (2R)-2-hydroxy-N-methyl-N-[(3-methyl-2-pyridyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (2R)-2-hydroxy-N-methyl-N-[(3-me…

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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) 2.39 6.76 -8.95 1 4 0 53 338.329 5 ↓
Lo Low (pH 4.5-6) 2.39 8.06 -37.06 2 4 1 55 339.337 5 ↓

Analogs

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Popular Name: (2S)-2-hydroxy-N-methyl-N-[(3-methyl-2-pyridyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide (2S)-2-hydroxy-N-methyl-N-[(3-me…

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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) 2.39 6.67 -8.85 1 4 0 53 338.329 5 ↓
Lo Low (pH 4.5-6) 2.39 8.08 -34.01 2 4 1 55 339.337 5 ↓

Parameters Provided:

ring.id = 30414
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 = 30414 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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