UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Pimetremide (INN) Pimetremide (INN)

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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 -1.7 -11.07 1 4 0 53 270.332 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-(3-pyridylmethyl)propanamide (2R)-2-amino-2-phenyl-N-(3-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) 1.02 3.23 -8.27 3 4 0 68 255.321 4 ↓
Mid Mid (pH 6-8) 1.02 3.53 -51.88 4 4 1 70 256.329 4 ↓
Lo Low (pH 4.5-6) 1.02 4 -108.6 5 4 2 71 257.337 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-N-(3-pyridylmethyl)propanamide (2S)-2-amino-2-phenyl-N-(3-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) 1.02 3.3 -9.11 3 4 0 68 255.321 4 ↓
Mid Mid (pH 6-8) 1.02 3.53 -52.68 4 4 1 70 256.329 4 ↓
Lo Low (pH 4.5-6) 1.02 4 -107.33 5 4 2 71 257.337 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-[(1S)-1-(3-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) 1.58 4.05 -7.97 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.58 4.35 -51.64 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.58 4.84 -107.82 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-[(1R)-1-(3-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) 1.58 4.05 -8.14 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.58 4.35 -52.97 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.58 4.84 -107.1 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-N-[(1S)-1-(3-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) 1.58 4.12 -8.89 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.58 4.35 -52.94 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.58 4.84 -107.14 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-2-phenyl-N-[(1R)-1-(3-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) 1.58 4.12 -8.78 3 4 0 68 269.348 4 ↓
Mid Mid (pH 6-8) 1.58 4.35 -51.59 4 4 1 70 270.356 4 ↓
Lo Low (pH 4.5-6) 1.58 4.84 -107.74 5 4 2 71 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-N-methyl-2-phenyl-N-(3-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) 1.26 5.08 -6.76 2 4 0 59 269.348 4 ↓
Mid Mid (pH 6-8) 1.26 5.29 -44.83 3 4 1 61 270.356 4 ↓
Lo Low (pH 4.5-6) 1.26 5.76 -97.03 4 4 2 62 271.364 4 ↓

Analogs

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Popular Name: (2S)-2-amino-N-methyl-2-phenyl-N-(3-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) 1.26 5.11 -9.13 2 4 0 59 269.348 4 ↓
Mid Mid (pH 6-8) 1.26 5.49 -51.88 3 4 1 61 270.356 4 ↓
Lo Low (pH 4.5-6) 1.26 5.95 -95.55 4 4 2 62 271.364 4 ↓

Analogs

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Popular Name: (2R)-2-amino-N-[(2-methoxy-3-pyridyl)methyl]-2-phenyl-propanamide (2R)-2-amino-N-[(2-methoxy-3-pyr…

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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) 1.37 1.81 -10.06 3 5 0 77 285.347 5 ↓
Mid Mid (pH 6-8) 1.37 2.06 -49.82 4 5 1 79 286.355 5 ↓

Analogs

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Popular Name: (2S)-2-amino-N-[(2-methoxy-3-pyridyl)methyl]-2-phenyl-propanamide (2S)-2-amino-N-[(2-methoxy-3-pyr…

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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) 1.37 1.76 -9.81 3 5 0 77 285.347 5 ↓
Mid Mid (pH 6-8) 1.37 2.06 -51.33 4 5 1 79 286.355 5 ↓

Analogs

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Popular Name: (2R)-2-amino-N-[(6-methoxy-3-pyridyl)methyl]-2-phenyl-propanamide (2R)-2-amino-N-[(6-methoxy-3-pyr…

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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 1.7 -8.61 3 5 0 77 285.347 5 ↓
Mid Mid (pH 6-8) 1.42 2.01 -53.52 4 5 1 79 286.355 5 ↓

Analogs

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Popular Name: (2S)-2-amino-N-[(6-methoxy-3-pyridyl)methyl]-2-phenyl-propanamide (2S)-2-amino-N-[(6-methoxy-3-pyr…

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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 1.77 -9.52 3 5 0 77 285.347 5 ↓
Mid Mid (pH 6-8) 1.42 2.01 -53.93 4 5 1 79 286.355 5 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1S)-1-(3-pyridyl)ethyl]acetamide 2-(3-aminophenyl)-N-[(1S)-1-(3-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) 1.00 4.21 -10.43 3 4 0 68 255.321 4 ↓
Lo Low (pH 4.5-6) 1.00 4.69 -42.55 4 4 1 69 256.329 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-[(1R)-1-(3-pyridyl)ethyl]acetamide 2-(3-aminophenyl)-N-[(1R)-1-(3-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) 1.00 4.21 -10.44 3 4 0 68 255.321 4 ↓
Lo Low (pH 4.5-6) 1.00 4.69 -42.42 4 4 1 69 256.329 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-methyl-N-(3-pyridylmethyl)acetamide 2-(3-aminophenyl)-N-methyl-N-(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) 0.68 5.51 -13.49 2 4 0 59 255.321 4 ↓
Lo Low (pH 4.5-6) 0.68 5.97 -36.12 3 4 1 60 256.329 4 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-N-isopropyl-N-(3-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) 1.36 6.62 -12.45 2 4 0 59 283.375 5 ↓
Lo Low (pH 4.5-6) 1.36 7.09 -33.72 3 4 1 60 284.383 5 ↓

Analogs

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Popular Name: 2-(4-hexoxyphenyl)-N-(3-pyridylmethyl)acetamide 2-(4-hexoxyphenyl)-N-(3-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) 3.89 8.89 -11.08 1 4 0 51 326.44 10 ↓
Lo Low (pH 4.5-6) 3.89 9.36 -43.86 2 4 1 52 327.448 10 ↓

Analogs

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Popular Name: 2-(3,4-dimethoxyphenyl)-N-[(2-dimethylamino-3-pyridyl)methyl]acetamide 2-(3,4-dimethoxyphenyl)-N-[(2-di…

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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 -1.49 -45.13 2 6 1 65 330.408 7 ↓

Analogs

31326261
31326261

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Popular Name: 2-(2-chlorophenyl)-N-[(2-diethylamino-3-pyridyl)methyl]acetamide 2-(2-chlorophenyl)-N-[(2-diethyl…

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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) 3.16 -1.6 -37.83 2 4 1 46 332.855 7 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-(3-pyridylmethyl)acetamide (2R)-2-amino-2-phenyl-N-(3-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) -1.30 2.81 -48.47 4 4 1 70 242.302 4 ↓
Mid Mid (pH 6-8) -1.30 2.5 -10.92 3 4 0 68 241.294 4 ↓
Lo Low (pH 4.5-6) -1.30 3.24 -99.89 5 4 2 71 243.31 4 ↓

Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)-N-(3-pyridylmethyl)acetamide 2-(3-fluoro-4-methoxy-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) 1.53 4.87 -15.18 1 4 0 51 274.295 5 ↓
Lo Low (pH 4.5-6) 1.53 5.31 -50.09 2 4 1 52 275.303 5 ↓

Analogs

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Popular Name: 2-(2-bromo-4,5-diethoxy-phenyl)-N-(3-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) 2.52 7.04 -12.23 1 5 0 60 393.281 8 ↓
Lo Low (pH 4.5-6) 2.52 7.51 -45.46 2 5 1 62 394.289 8 ↓

Analogs

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

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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) 3.15 9.42 -12.68 0 3 0 33 336.357 6 ↓
Lo Low (pH 4.5-6) 3.15 9.88 -31.13 1 3 1 34 337.365 6 ↓

Analogs

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Popular Name: N-isopropyl-2-(4-methoxy-3-nitro-phenyl)-N-(3-pyridylmethyl)acetamide N-isopropyl-2-(4-methoxy-3-nitro…

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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 9.53 -20.67 0 7 0 88 343.383 7 ↓
Lo Low (pH 4.5-6) 2.25 10 -40.9 1 7 1 90 344.391 7 ↓

Analogs

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Popular Name: 2-(3-chloro-4-hydroxy-phenyl)-N-[(1S)-1-(hydroxymethyl)propyl]-N-(3-pyridylmethyl)acetamide 2-(3-chloro-4-hydroxy-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) 2.25 4.19 -14.8 2 5 0 74 348.83 7 ↓
Hi High (pH 8-9.5) 2.25 4.96 -59.14 1 5 -1 76 347.822 7 ↓
Lo Low (pH 4.5-6) 2.25 4.66 -37.01 3 5 1 75 349.838 7 ↓

Analogs

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Popular Name: 2-(3-chloro-4-hydroxy-phenyl)-N-[(1R)-1-(hydroxymethyl)propyl]-N-(3-pyridylmethyl)acetamide 2-(3-chloro-4-hydroxy-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) 2.25 4.3 -15.26 2 5 0 74 348.83 7 ↓
Hi High (pH 8-9.5) 2.25 5.07 -59.35 1 5 -1 76 347.822 7 ↓
Lo Low (pH 4.5-6) 2.25 4.76 -36.56 3 5 1 75 349.838 7 ↓

Analogs

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Popular Name: N-[4-[2-[(6-chloro-3-pyridyl)methylamino]-2-oxo-ethyl]phenyl]butanamide N-[4-[2-[(6-chloro-3-pyridyl)met…

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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) 3.02 6.43 -17.34 2 5 0 71 345.83 7 ↓

Analogs

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Popular Name: 2-(4-isopropylphenyl)-N-propyl-N-(3-pyridylmethyl)acetamide 2-(4-isopropylphenyl)-N-propyl-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) 4.02 11.24 -11.44 0 3 0 33 310.441 7 ↓
Lo Low (pH 4.5-6) 4.02 11.71 -34.97 1 3 1 34 311.449 7 ↓

Analogs

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Popular Name: N-[(1S)-2-[[2-(dimethylamino)-3-pyridyl]methylamino]-2-oxo-1-phenyl-ethyl]propanamide N-[(1S)-2-[[2-(dimethylamino)-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) 1.54 7.53 -38.38 3 6 1 76 341.435 7 ↓
Mid Mid (pH 6-8) 1.54 6.91 -10.69 2 6 0 74 340.427 7 ↓

Analogs

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Popular Name: N-[(1R)-2-[[2-(dimethylamino)-3-pyridyl]methylamino]-2-oxo-1-phenyl-ethyl]propanamide N-[(1R)-2-[[2-(dimethylamino)-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) 1.54 7.55 -38.74 3 6 1 76 341.435 7 ↓
Mid Mid (pH 6-8) 1.54 7.02 -11 2 6 0 74 340.427 7 ↓

Analogs

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Popular Name: 2-(2,4-dimethoxyphenyl)-N-[(2-methoxy-4,6-dimethyl-3-pyridyl)methyl]acetamide 2-(2,4-dimethoxyphenyl)-N-[(2-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) 2.59 3.86 -13.33 1 6 0 70 344.411 7 ↓

Analogs

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Popular Name: N-propyl-N-(3-pyridylmethyl)-2-(2,3,4-trifluorophenyl)acetamide N-propyl-N-(3-pyridylmethyl)-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) 2.86 9.46 -16.68 0 3 0 33 322.33 6 ↓
Lo Low (pH 4.5-6) 2.86 9.93 -37.86 1 3 1 34 323.338 6 ↓

Analogs

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Popular Name: 2-(2-isopropoxyphenyl)-N-isopropyl-N-(3-pyridylmethyl)acetamide 2-(2-isopropoxyphenyl)-N-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) 3.05 9.68 -12.43 0 4 0 42 326.44 7 ↓
Lo Low (pH 4.5-6) 3.05 10.16 -32.85 1 4 1 44 327.448 7 ↓

Analogs

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Popular Name: (2S)-2-(diethylamino)-2-phenyl-N-(3-pyridylmethyl)acetamide (2S)-2-(diethylamino)-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) 1.94 5.6 -8.07 1 4 0 45 297.402 7 ↓
Mid Mid (pH 6-8) 1.94 7.4 -36.86 2 4 1 46 298.41 7 ↓
Lo Low (pH 4.5-6) 1.94 7.87 -85.44 3 4 2 48 299.418 7 ↓

Analogs

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Popular Name: (2R)-2-(diethylamino)-2-phenyl-N-(3-pyridylmethyl)acetamide (2R)-2-(diethylamino)-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) 1.94 5.44 -7.89 1 4 0 45 297.402 7 ↓
Mid Mid (pH 6-8) 1.94 7.41 -36.74 2 4 1 46 298.41 7 ↓
Lo Low (pH 4.5-6) 1.94 7.88 -89.19 3 4 2 48 299.418 7 ↓

Analogs

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Popular Name: 2-(2-bromophenyl)-N-[(6-methyl-3-pyridyl)methyl]acetamide 2-(2-bromophenyl)-N-[(6-methyl-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) 2.20 6.63 -9.47 1 3 0 42 319.202 4 ↓
Lo Low (pH 4.5-6) 2.20 7.07 -38.18 2 3 1 43 320.21 4 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenyl)-N-[(1S)-1-(3-pyridyl)ethyl]acetamide 2-(4-tert-butylphenyl)-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) 3.65 8.67 -9.43 1 3 0 42 296.414 5 ↓
Lo Low (pH 4.5-6) 3.65 9.14 -41.39 2 3 1 43 297.422 5 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenyl)-N-[(1R)-1-(3-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) 3.65 8.67 -9.44 1 3 0 42 296.414 5 ↓
Lo Low (pH 4.5-6) 3.65 9.14 -41.37 2 3 1 43 297.422 5 ↓

Analogs

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Popular Name: N-[[2-(dimethylamino)-3-pyridyl]methyl]-2-(3-fluoro-4-hydroxy-phenyl)acetamide N-[[2-(dimethylamino)-3-pyridyl]…

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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) 1.65 4.84 -42.65 3 5 1 67 304.345 5 ↓
Hi High (pH 8-9.5) 1.65 5.17 -57.09 1 5 -1 68 302.329 5 ↓
Mid Mid (pH 6-8) 1.65 4.57 -13.54 2 5 0 65 303.337 5 ↓

Analogs

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Popular Name: (2S)-2-(dimethylamino)-N-[[2-(dimethylamino)-3-pyridyl]methyl]-2-(p-tolyl)acetamide (2S)-2-(dimethylamino)-N-[[2-(di…

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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) 2.03 7.72 -37.76 2 5 1 50 327.452 6 ↓
Mid Mid (pH 6-8) 2.03 6.98 -9.31 1 5 0 48 326.444 6 ↓
Lo Low (pH 4.5-6) 2.03 9.72 -81.55 3 5 2 51 328.46 6 ↓

Analogs

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Popular Name: (2R)-2-(dimethylamino)-N-[[2-(dimethylamino)-3-pyridyl]methyl]-2-(p-tolyl)acetamide (2R)-2-(dimethylamino)-N-[[2-(di…

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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) 2.03 7.71 -37.61 2 5 1 50 327.452 6 ↓
Mid Mid (pH 6-8) 2.03 7.05 -9.01 1 5 0 48 326.444 6 ↓
Lo Low (pH 4.5-6) 2.03 9.82 -82.56 3 5 2 51 328.46 6 ↓

Analogs

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Popular Name: 2-(3-chlorophenyl)-2,2-difluoro-N-(3-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) 2.47 6.12 -7.69 1 3 0 42 296.704 4 ↓
Lo Low (pH 4.5-6) 2.47 6.59 -40.62 2 3 1 43 297.712 4 ↓

Analogs

36770799
36770799
20185669
20185669

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Popular Name: 2-(4-aminophenyl)-N-isopropyl-N-(3-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) 1.38 6.63 -12.25 2 4 0 59 283.375 5 ↓
Lo Low (pH 4.5-6) 1.38 7.1 -33.24 3 4 1 60 284.383 5 ↓

Analogs

36771408
36771408
36771409
36771409
37009280
37009280
37009281
37009281

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-N-isopropyl-2-phenyl-N-(3-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) 2.69 9.28 -9.66 0 3 0 33 302.805 5 ↓
Lo Low (pH 4.5-6) 2.69 9.74 -46.56 1 3 1 34 303.813 5 ↓

Analogs

36771408
36771408
36771409
36771409
37009280
37009280
37009281
37009281

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-chloro-N-isopropyl-2-phenyl-N-(3-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) 2.69 9.26 -12 0 3 0 33 302.805 5 ↓
Lo Low (pH 4.5-6) 2.69 9.72 -41.56 1 3 1 34 303.813 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3-chloro-4-hydroxy-phenyl)-N-[[2-(dimethylamino)-3-pyridyl]methyl]acetamide 2-(3-chloro-4-hydroxy-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) 2.16 5.31 -41.18 3 5 1 67 320.8 5 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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