UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16513955
16513955
16562892
16562892
16588663
16588663

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Popular Name: 2-(benzyl-methyl-amino)-N-(4-fluoro-2-nitro-phenyl)-acetamide 2-(benzyl-methyl-amino)-N-(4-flu…

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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) 2.96 9.59 -47.96 2 6 1 79 318.328 6 ↓

Analogs

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Popular Name: 2-[[4-(difluoromethoxy)phenyl]methyl-methyl-amino]-N-(5-methoxy-2-methyl-4-nitro-phenyl)-acetamide 2-[[4-(difluoromethoxy)phenyl]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) 3.85 9.77 -65.55 2 8 1 98 410.397 9 ↓

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) 4.04 8.67 -12.22 1 5 0 59 360.841 7 ↓
Mid Mid (pH 6-8) 4.04 10.34 -37.07 2 5 1 60 361.849 7 ↓

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) 4.04 8.43 -10.32 1 5 0 59 360.841 7 ↓
Mid Mid (pH 6-8) 4.04 10.32 -36.14 2 5 1 60 361.849 7 ↓

Analogs

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Popular Name: 4-[[2-(allyl-benzyl-amino)acetyl]amino]-N,N-diethyl-benzamide 4-[[2-(allyl-benzyl-amino)acetyl…

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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) 3.28 11.3 -53.22 2 5 1 54 380.512 10 ↓
Hi High (pH 8-9.5) 3.28 9.1 -19.18 1 5 0 53 379.504 10 ↓

Analogs

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Popular Name: 2-[(4-cyano-2-fluoro-phenyl)methyl-ethyl-amino]-N-(2-nitrophenyl)acetamide 2-[(4-cyano-2-fluoro-phenyl)meth…

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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 10.73 -53.37 2 7 1 103 357.365 7 ↓
Mid Mid (pH 6-8) 3.05 8.4 -10.63 1 7 0 102 356.357 7 ↓

Analogs

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Popular Name: 2-[(4-cyanophenyl)methyl-propyl-amino]-N-(2,4-difluorophenyl)acetamide 2-[(4-cyanophenyl)methyl-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) 3.80 10.47 -52.91 2 4 1 57 344.385 7 ↓
Mid Mid (pH 6-8) 3.80 8.41 -9.26 1 4 0 56 343.377 7 ↓

Analogs

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Popular Name: N-(2-chlorophenyl)-2-[(4-cyanophenyl)methyl-propyl-amino]acetamide N-(2-chlorophenyl)-2-[(4-cyanoph…

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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) 4.18 10.93 -49.48 2 4 1 57 342.85 7 ↓
Mid Mid (pH 6-8) 4.18 8.85 -9.34 1 4 0 56 341.842 7 ↓

Analogs

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Popular Name: 2-[(4-cyanophenyl)methyl-propyl-amino]-N-(2-methyl-5-nitro-phenyl)acetamide 2-[(4-cyanophenyl)methyl-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) 3.88 11.88 -62.04 2 7 1 103 367.429 8 ↓
Mid Mid (pH 6-8) 3.88 9.82 -18.31 1 7 0 102 366.421 8 ↓

Analogs

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Popular Name: 2-[[2-[(4-cyanophenyl)methyl-propyl-amino]acetyl]amino]-N-isopropyl-benzamide 2-[[2-[(4-cyanophenyl)methyl-pro…

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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) 3.36 10.73 -45.95 3 6 1 86 393.511 9 ↓
Mid Mid (pH 6-8) 3.36 8.64 -12.26 2 6 0 85 392.503 9 ↓

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) 3.84 8.19 -13.35 1 6 0 68 390.867 10 ↓
Mid Mid (pH 6-8) 3.84 10.14 -47.13 2 6 1 69 391.875 10 ↓

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) 3.18 7.69 -13.14 1 6 0 82 371.824 8 ↓
Mid Mid (pH 6-8) 3.18 9.78 -47.84 2 6 1 84 372.832 8 ↓

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) 3.72 10.23 -14.41 1 5 0 59 388.895 8 ↓
Mid Mid (pH 6-8) 3.72 12.09 -48.87 2 5 1 60 389.903 8 ↓

Analogs

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Popular Name: propanamide, 2-methyl-N-[4-[[2-[methyl(phenylmethyl)amino]acetyl]amino]phenyl]- propanamide, 2-methyl-N-[4-[[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) 3.21 8.89 -50.83 3 5 1 63 340.447 7 ↓
Hi High (pH 8-9.5) 3.21 6.63 -17.61 2 5 0 61 339.439 7 ↓

Analogs

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Popular Name: acetamide, N-[4-(acetylmethylamino)phenyl]-2-[methyl(phenylmethyl)amino]- acetamide, N-[4-(acetylmethylami…

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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 9.2 -51.5 2 5 1 54 326.42 6 ↓
Hi High (pH 8-9.5) 2.38 6.93 -16.66 1 5 0 53 325.412 6 ↓

Analogs

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Popular Name: N-(4-methoxy-2-nitro-phenyl)-2-[methyl-[(1R)-1-(p-tolyl)ethyl]amino]acetamide N-(4-methoxy-2-nitro-phenyl)-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) 3.86 10.14 -44.22 2 7 1 89 358.418 7 ↓
Hi High (pH 8-9.5) 3.68 9.57 -30 1 7 0 95 357.41 7 ↓

Analogs

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Popular Name: N-(4-methoxy-2-nitro-phenyl)-2-[methyl-[(1S)-1-(p-tolyl)ethyl]amino]acetamide N-(4-methoxy-2-nitro-phenyl)-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) 3.86 10.21 -44.01 2 7 1 89 358.418 7 ↓
Hi High (pH 8-9.5) 3.68 9.57 -30.02 1 7 0 95 357.41 7 ↓

Analogs

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Popular Name: N-(2-methoxy-4-nitro-phenyl)-2-[methyl-[(1R)-1-(p-tolyl)ethyl]amino]acetamide N-(2-methoxy-4-nitro-phenyl)-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) 3.86 9.99 -48.42 2 7 1 89 358.418 7 ↓
Hi High (pH 8-9.5) 3.86 8.04 -10.15 1 7 0 87 357.41 7 ↓
Hi High (pH 8-9.5) 3.68 9.05 -30.25 1 7 0 95 357.41 7 ↓

Analogs

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Popular Name: N-(2-methoxy-4-nitro-phenyl)-2-[methyl-[(1S)-1-(p-tolyl)ethyl]amino]acetamide N-(2-methoxy-4-nitro-phenyl)-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) 3.86 9.97 -47.88 2 7 1 89 358.418 7 ↓
Hi High (pH 8-9.5) 3.86 8.02 -10.17 1 7 0 87 357.41 7 ↓
Hi High (pH 8-9.5) 3.68 9.05 -30.27 1 7 0 95 357.41 7 ↓

Analogs

25531558
25531558

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Popular Name: N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-2-[(4-fluorophenyl)methyl-methyl-amino]acetamide N-(2-cyanoethyl)-N-(4-ethoxyphen…

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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) 2.84 11.84 -62.41 1 5 1 58 370.448 9 ↓
Mid Mid (pH 6-8) 2.84 9.57 -16.45 0 5 0 57 369.44 9 ↓

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[methyl-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]amino]acetamide N-(2,6-dimethylphenyl)-2-[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) 3.73 10.73 -48.86 2 4 1 43 381.418 8 ↓
Hi High (pH 8-9.5) 3.73 8.47 -12.38 1 4 0 42 380.41 8 ↓

Analogs

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Popular Name: N-(2-amino-4-chloro-phenyl)-2-(benzyl-methyl-amino)acetamide N-(2-amino-4-chloro-phenyl)-2-(b…

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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) 3.00 7.32 -50.69 4 4 1 60 304.801 5 ↓
Hi High (pH 8-9.5) 3.00 4.96 -13.97 3 4 0 58 303.793 5 ↓

Analogs

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Popular Name: 2-[[2-[(3-fluoro-4-methoxy-phenyl)methyl-methyl-amino]acetyl]amino]-N-isobutyl-benzamide 2-[[2-[(3-fluoro-4-methoxy-pheny…

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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) 3.33 9.05 -47.73 3 6 1 72 402.49 9 ↓
Hi High (pH 8-9.5) 3.33 6.71 -15.74 2 6 0 71 401.482 9 ↓

Analogs

7902106
7902106

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Popular Name: N-(3-fluorophenyl)-2-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide N-(3-fluorophenyl)-2-[methyl-[[4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.02 8.43 -52.4 2 4 1 43 357.327 7 ↓

Analogs

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Popular Name: 4-[[[2-(2-acetylanilino)-2-oxo-ethyl]-methyl-amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide 4-[[[2-(2-acetylanilino)-2-oxo-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) 2.88 9.11 -50.17 3 6 1 80 422.427 9 ↓

Analogs

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Popular Name: 2-[ethyl-[(3-fluoro-4-methoxy-phenyl)methyl]amino]-N-(3-methylsulfanylphenyl)acetamide 2-[ethyl-[(3-fluoro-4-methoxy-ph…

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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) 3.85 9.68 -52.47 2 4 1 43 363.478 8 ↓

Analogs

13128344
13128344

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Popular Name: (2S)-2-[(3,4-dimethoxyphenyl)methylamino]-N-methyl-N-phenyl-propanamide (2S)-2-[(3,4-dimethoxyphenyl)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) 2.52 6.61 -13.75 1 5 0 51 328.412 7 ↓

Analogs

13128343
13128343

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Popular Name: (2R)-2-[(3,4-dimethoxyphenyl)methylamino]-N-methyl-N-phenyl-propanamide (2R)-2-[(3,4-dimethoxyphenyl)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) 2.52 6.4 -14.99 1 5 0 51 328.412 7 ↓

Analogs

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Popular Name: 2-[(2-bromo-4-fluoro-phenyl)methyl-propyl-amino]-N-(o-tolyl)acetamide 2-[(2-bromo-4-fluoro-phenyl)meth…

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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) 5.09 11.32 -44.83 2 3 1 34 394.308 7 ↓
Hi High (pH 8-9.5) 5.09 9.22 -12.1 1 3 0 32 393.3 7 ↓

Analogs

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Popular Name: N-(o-tolyl)-2-[propyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]acetamide N-(o-tolyl)-2-[propyl-[[4-(trifl…

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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) 5.16 10.32 -50.95 2 4 1 43 381.418 9 ↓
Hi High (pH 8-9.5) 5.16 8.11 -12.55 1 4 0 42 380.41 9 ↓

Analogs

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Popular Name: N-(4-chloro-2,5-dimethoxy-phenyl)-2-[(2,4-dichlorophenyl)methyl-methyl-amino]acetamide N-(4-chloro-2,5-dimethoxy-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) 4.84 8.97 -48.5 2 5 1 52 418.728 7 ↓
Hi High (pH 8-9.5) 4.84 6.62 -11.62 1 5 0 51 417.72 7 ↓

Analogs

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Popular Name: N-(2-bromophenyl)-2-[(5-cyano-2-fluoro-phenyl)methyl-methyl-amino]acetamide N-(2-bromophenyl)-2-[(5-cyano-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) 3.52 9.88 -48.87 2 4 1 57 377.237 5 ↓
Hi High (pH 8-9.5) 3.52 7.51 -11.64 1 4 0 56 376.229 5 ↓

Analogs

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Popular Name: 2-[[(1S)-1-(4-chlorophenyl)-2-methyl-propyl]amino]-N-(2-methoxyphenyl)acetamide 2-[[(1S)-1-(4-chlorophenyl)-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) 4.66 7.43 -8.51 2 4 0 50 346.858 7 ↓

Analogs

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Popular Name: 2-[[(1R)-1-(4-chlorophenyl)-2-methyl-propyl]amino]-N-(2-methoxyphenyl)acetamide 2-[[(1R)-1-(4-chlorophenyl)-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) 4.66 7.25 -9.14 2 4 0 50 346.858 7 ↓

Analogs

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Popular Name: 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl-methyl-amino]-N-(2,6-dichlorophenyl)acetamide 2-[[5-bromo-2-(difluoromethoxy)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) 5.52 10.17 -44.86 2 4 1 43 469.133 7 ↓
Mid Mid (pH 6-8) 5.52 7.94 -11.82 1 4 0 42 468.125 7 ↓

Analogs

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Popular Name: 2-[[(1S)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoro-ethyl]amino]-N-(2,4,5-trichlorophenyl)acetamide 2-[[(1S)-1-(3,4-dimethoxyphenyl)…

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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) 5.31 7.3 -11.92 2 5 0 60 471.69 8 ↓

Analogs

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Popular Name: 2-[[(1R)-1-(3,4-dimethoxyphenyl)-2,2,2-trifluoro-ethyl]amino]-N-(2,4,5-trichlorophenyl)acetamide 2-[[(1R)-1-(3,4-dimethoxyphenyl)…

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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) 5.31 7.28 -11.54 2 5 0 60 471.69 8 ↓

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) 3.47 13.03 -49.71 1 6 1 75 378.452 9 ↓
Mid Mid (pH 6-8) 3.47 11.08 -13.92 0 6 0 74 377.444 9 ↓

Analogs

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Popular Name: 4-[[(2S)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]propanoyl]amino]benzamide 4-[[(2S)-2-[[(1R)-1-(2,5-dimethy…

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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) 2.83 5.21 -17.73 4 5 0 84 339.439 6 ↓

Analogs

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Popular Name: 4-[[(2S)-2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]propanoyl]amino]benzamide 4-[[(2S)-2-[[(1S)-1-(2,5-dimethy…

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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) 2.83 4.9 -17.74 4 5 0 84 339.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-2-[[(1R)-1-(2,5-dimethylphenyl)ethyl]amino]propanoyl]amino]benzamide 4-[[(2R)-2-[[(1R)-1-(2,5-dimethy…

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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) 2.83 4.99 -17.08 4 5 0 84 339.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-2-[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]propanoyl]amino]benzamide 4-[[(2R)-2-[[(1S)-1-(2,5-dimethy…

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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) 2.83 4.7 -15.6 4 5 0 84 339.439 6 ↓

Analogs

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Popular Name: (2S)-N-(2-methoxyphenyl)-2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide (2S)-N-(2-methoxyphenyl)-2-[[(1S…

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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) 4.07 7.36 -8.8 2 4 0 50 366.383 7 ↓

Analogs

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Popular Name: (2S)-N-(2-methoxyphenyl)-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide (2S)-N-(2-methoxyphenyl)-2-[[(1R…

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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) 4.07 7.46 -8.92 2 4 0 50 366.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyphenyl)-2-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide (2R)-N-(2-methoxyphenyl)-2-[[(1S…

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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) 4.07 7.12 -7.91 2 4 0 50 366.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-methoxyphenyl)-2-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]propanamide (2R)-N-(2-methoxyphenyl)-2-[[(1R…

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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) 4.07 7.27 -8.23 2 4 0 50 366.383 7 ↓

Analogs

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Popular Name: (2S)-N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluoro-phenyl)ethyl]amino]propanamide (2S)-N-(2-cyanophenyl)-2-[[(1S)-…

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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) 4.27 8.35 -7.93 2 4 0 65 380.25 5 ↓
Lo Low (pH 4.5-6) 4.27 9.29 -45.23 3 4 1 69 381.258 5 ↓

Analogs

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Popular Name: (2S)-N-(2-cyanophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluoro-phenyl)ethyl]amino]propanamide (2S)-N-(2-cyanophenyl)-2-[[(1R)-…

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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) 4.27 8.64 -8.21 2 4 0 65 380.25 5 ↓
Lo Low (pH 4.5-6) 4.27 9.19 -43.51 3 4 1 69 381.258 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-cyanophenyl)-2-[[(1S)-1-(2,4-dichloro-5-fluoro-phenyl)ethyl]amino]propanamide (2R)-N-(2-cyanophenyl)-2-[[(1S)-…

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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) 4.27 8.2 -6.8 2 4 0 65 380.25 5 ↓
Lo Low (pH 4.5-6) 4.27 9.07 -42.91 3 4 1 69 381.258 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(2-cyanophenyl)-2-[[(1R)-1-(2,4-dichloro-5-fluoro-phenyl)ethyl]amino]propanamide (2R)-N-(2-cyanophenyl)-2-[[(1R)-…

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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) 4.27 8.41 -7.66 2 4 0 65 380.25 5 ↓
Lo Low (pH 4.5-6) 4.27 9.31 -45.5 3 4 1 69 381.258 5 ↓

Parameters Provided:

ring.id = 3220
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 = 3220 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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