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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

44689570
44689570
44689571
44689571

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrrolidin-1-yl-pyrrolidine (3S)-1-[4-nitro-2-(trifluorometh…

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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) 3.37 10.71 -42.17 1 5 1 53 330.33 4 ↓
Hi High (pH 8-9.5) 3.37 8.4 -5.47 0 5 0 52 329.322 4 ↓

Analogs

44689570
44689570
44689571
44689571

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-pyrrolidin-1-yl-pyrrolidine (3R)-1-[4-nitro-2-(trifluorometh…

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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) 3.37 10.82 -42.65 1 5 1 53 330.33 4 ↓
Hi High (pH 8-9.5) 3.37 8.43 -4.73 0 5 0 52 329.322 4 ↓

Analogs

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Popular Name: 3-amino-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzenesulfonamide 3-amino-5-[(3S)-3-pyrrolidin-1-y…

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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) 0.29 1.33 -46.7 5 6 1 94 311.431 3 ↓
Hi High (pH 8-9.5) 0.29 -1.05 -10.53 4 6 0 93 310.423 3 ↓

Analogs

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Popular Name: 3-amino-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzenesulfonamide 3-amino-5-[(3R)-3-pyrrolidin-1-y…

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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) 0.29 1.38 -46.5 5 6 1 94 311.431 3 ↓
Hi High (pH 8-9.5) 0.29 -1.01 -10.45 4 6 0 93 310.423 3 ↓

Analogs

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Popular Name: 3,5-difluoro-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3,5-difluoro-4-[(3S)-3-pyrrolidi…

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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) 1.85 7 -32.93 3 3 1 34 268.331 2 ↓
Hi High (pH 8-9.5) 1.85 4.6 -5.25 2 3 0 32 267.323 2 ↓

Analogs

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Popular Name: 3,5-difluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3,5-difluoro-4-[(3R)-3-pyrrolidi…

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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) 1.85 7.02 -32.61 3 3 1 34 268.331 2 ↓
Hi High (pH 8-9.5) 1.85 4.64 -5.35 2 3 0 32 267.323 2 ↓

Analogs

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Popular Name: 5-amino-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzonitrile 5-amino-2-[(3S)-3-pyrrolidin-1-y…

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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) 1.35 7.32 -35.34 3 4 1 57 257.361 2 ↓
Hi High (pH 8-9.5) 1.35 5.01 -7.15 2 4 0 56 256.353 2 ↓

Analogs

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Popular Name: 5-amino-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzonitrile 5-amino-2-[(3R)-3-pyrrolidin-1-y…

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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) 1.35 7.44 -36.17 3 4 1 57 257.361 2 ↓
Hi High (pH 8-9.5) 1.35 5.05 -6.22 2 4 0 56 256.353 2 ↓

Analogs

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Popular Name: 2-methyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-methyl-3-[(3S)-3-pyrrolidin-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) 2.43 7.91 -34.13 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.43 5.51 -3.13 2 3 0 32 245.37 2 ↓

Analogs

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Popular Name: 2-methyl-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-methyl-3-[(3R)-3-pyrrolidin-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) 2.43 7.93 -33.87 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.43 5.55 -3.33 2 3 0 32 245.37 2 ↓

Analogs

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Popular Name: 5-fluoro-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-fluoro-2-[(3S)-3-pyrrolidin-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) 2.17 7.19 -37.13 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 2.17 4.88 -2.27 2 3 0 32 249.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-fluoro-2-[(3R)-3-pyrrolidin-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) 2.17 7.3 -36.8 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 2.17 4.91 -2.63 2 3 0 32 249.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(trifluoromethyl)aniline 4-[(3S)-3-pyrrolidin-1-ylpyrroli…

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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) 2.90 7.53 -39.09 3 3 1 34 300.348 3 ↓
Hi High (pH 8-9.5) 2.90 5.14 -3.45 2 3 0 32 299.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-2-(trifluoromethyl)aniline 4-[(3R)-3-pyrrolidin-1-ylpyrroli…

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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) 2.90 7.56 -38.84 3 3 1 34 300.348 3 ↓
Hi High (pH 8-9.5) 2.90 5.18 -3.52 2 3 0 32 299.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-chloro-2-[(3S)-3-pyrrolidin-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) 2.68 7.64 -36.26 3 3 1 34 266.796 2 ↓
Hi High (pH 8-9.5) 2.68 5.33 -1.86 2 3 0 32 265.788 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-chloro-2-[(3R)-3-pyrrolidin-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) 2.68 7.75 -35.9 3 3 1 34 266.796 2 ↓
Hi High (pH 8-9.5) 2.68 5.37 -2.24 2 3 0 32 265.788 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-fluoro-4-[(3S)-3-pyrrolidin-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) 1.76 6.85 -34.2 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 1.76 4.45 -5.04 2 3 0 32 249.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-fluoro-4-[(3R)-3-pyrrolidin-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) 1.76 6.87 -34.36 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 1.76 4.48 -4.57 2 3 0 32 249.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-(trifluoromethyl)aniline 4-[(3S)-3-pyrrolidin-1-ylpyrroli…

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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) 2.49 7.88 -33.65 3 3 1 34 300.348 3 ↓
Hi High (pH 8-9.5) 2.49 5.57 -4.59 2 3 0 32 299.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-(trifluoromethyl)aniline 4-[(3R)-3-pyrrolidin-1-ylpyrroli…

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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) 2.49 7.97 -34.01 3 3 1 34 300.348 3 ↓
Hi High (pH 8-9.5) 2.49 5.58 -4.06 2 3 0 32 299.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-[(3S)-3-pyrrolidin-1-ylpyrroli…

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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 6.38 -36.56 3 3 1 34 232.351 2 ↓
Hi High (pH 8-9.5) 1.64 3.98 -3.6 2 3 0 32 231.343 2 ↓

Analogs

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Popular Name: 3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-[(3R)-3-pyrrolidin-1-ylpyrroli…

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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 6.42 -36.31 3 3 1 34 232.351 2 ↓
Hi High (pH 8-9.5) 1.64 4.03 -3.8 2 3 0 32 231.343 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-chloro-2-[(3S)-3-pyrrolidin-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) 2.66 8.05 -34.52 3 3 1 34 266.796 2 ↓
Hi High (pH 8-9.5) 2.66 5.65 -3.44 2 3 0 32 265.788 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-chloro-2-[(3R)-3-pyrrolidin-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) 2.66 8.07 -34.84 3 3 1 34 266.796 2 ↓
Hi High (pH 8-9.5) 2.66 5.68 -2.88 2 3 0 32 265.788 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzenesulfonamide 3-amino-4-[(3S)-3-pyrrolidin-1-y…

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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) 0.70 2.1 -44.44 5 6 1 94 311.431 3 ↓
Hi High (pH 8-9.5) 0.70 -0.21 -9.24 4 6 0 93 310.423 3 ↓

Analogs

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Popular Name: 3-amino-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzenesulfonamide 3-amino-4-[(3R)-3-pyrrolidin-1-y…

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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) 0.70 2.21 -44.14 5 6 1 94 311.431 3 ↓
Hi High (pH 8-9.5) 0.70 -0.18 -9.66 4 6 0 93 310.423 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-methyl-4-[(3S)-3-pyrrolidin-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) 2.04 7.72 -33.79 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.04 5.41 -2.96 2 3 0 32 245.37 2 ↓
Lo Low (pH 4.5-6) 2.04 7.71 -100.59 4 3 2 35 247.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-methyl-4-[(3R)-3-pyrrolidin-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) 2.04 7.83 -33.54 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.04 5.44 -3.22 2 3 0 32 245.37 2 ↓
Lo Low (pH 4.5-6) 2.04 7.69 -84.82 4 3 2 35 247.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-methyl-2-[(3S)-3-pyrrolidin-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) 2.45 7.8 -34.34 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.45 5.49 -2.45 2 3 0 32 245.37 2 ↓
Lo Low (pH 4.5-6) 2.45 7.68 -96.2 4 3 2 35 247.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-methyl-2-[(3R)-3-pyrrolidin-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) 2.45 7.91 -33.97 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.45 5.52 -2.89 2 3 0 32 245.37 2 ↓
Lo Low (pH 4.5-6) 2.45 7.8 -94.66 4 3 2 35 247.386 2 ↓

Analogs

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Popular Name: 2-methyl-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-methyl-4-[(3S)-3-pyrrolidin-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) 2.45 7.14 -35.72 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.45 4.75 -3.52 2 3 0 32 245.37 2 ↓
Lo Low (pH 4.5-6) 2.45 7 -84.55 4 3 2 35 247.386 2 ↓

Analogs

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Popular Name: 2-methyl-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-methyl-4-[(3R)-3-pyrrolidin-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) 2.45 7.17 -35.49 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.45 4.79 -3.73 2 3 0 32 245.37 2 ↓
Lo Low (pH 4.5-6) 2.45 7.04 -84.41 4 3 2 35 247.386 2 ↓

Analogs

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Popular Name: 5-methylsulfonyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-methylsulfonyl-2-[(3S)-3-pyrro…

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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) 0.87 4.67 -45.41 3 5 1 68 310.443 3 ↓
Hi High (pH 8-9.5) 0.87 2.37 -10.17 2 5 0 67 309.435 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methylsulfonyl-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-methylsulfonyl-2-[(3R)-3-pyrro…

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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) 0.87 4.79 -45.03 3 5 1 68 310.443 3 ↓
Hi High (pH 8-9.5) 0.87 2.4 -10.52 2 5 0 67 309.435 3 ↓

Analogs

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Popular Name: 3-amino-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzamide 3-amino-4-[(3S)-3-pyrrolidin-1-y…

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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) 0.82 4.03 -43.1 5 5 1 77 275.376 3 ↓
Hi High (pH 8-9.5) 0.82 1.63 -8.05 4 5 0 76 274.368 3 ↓

Analogs

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Popular Name: 3-amino-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzamide 3-amino-4-[(3R)-3-pyrrolidin-1-y…

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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) 0.82 4.05 -43.1 5 5 1 77 275.376 3 ↓
Hi High (pH 8-9.5) 0.82 1.66 -8.06 4 5 0 76 274.368 3 ↓

Analogs

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Popular Name: 3-amino-4-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzonitrile 3-amino-4-[(3S)-3-pyrrolidin-1-y…

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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) 1.76 7.54 -40.56 3 4 1 57 257.361 2 ↓
Hi High (pH 8-9.5) 1.76 5.23 -4.06 2 4 0 56 256.353 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]benzonitrile 3-amino-4-[(3R)-3-pyrrolidin-1-y…

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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) 1.76 7.66 -40.24 3 4 1 57 257.361 2 ↓
Hi High (pH 8-9.5) 1.76 5.27 -4.3 2 4 0 56 256.353 2 ↓

Analogs

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Popular Name: 2-fluoro-6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-fluoro-6-[(3S)-3-pyrrolidin-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) 2.14 7.3 -36.4 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 2.14 4.9 -2.66 2 3 0 32 249.333 2 ↓

Analogs

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Popular Name: 2-fluoro-6-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-fluoro-6-[(3R)-3-pyrrolidin-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) 2.14 7.32 -36.23 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 2.14 4.94 -2.7 2 3 0 32 249.333 2 ↓

Analogs

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Popular Name: 3-fluoro-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-fluoro-5-[(3S)-3-pyrrolidin-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) 1.76 6.44 -38.13 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 1.76 4.05 -4.21 2 3 0 32 249.333 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-fluoro-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3-fluoro-5-[(3R)-3-pyrrolidin-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) 1.76 6.48 -37.95 3 3 1 34 250.341 2 ↓
Hi High (pH 8-9.5) 1.76 4.1 -4.48 2 3 0 32 249.333 2 ↓

Analogs

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Popular Name: 3,4-difluoro-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3,4-difluoro-2-[(3S)-3-pyrrolidi…

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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) 2.26 7.43 -37.83 3 3 1 34 268.331 2 ↓
Hi High (pH 8-9.5) 2.26 5.02 -5.87 2 3 0 32 267.323 2 ↓

Analogs

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Popular Name: 3,4-difluoro-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 3,4-difluoro-2-[(3R)-3-pyrrolidi…

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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) 2.26 7.45 -36.98 3 3 1 34 268.331 2 ↓
Hi High (pH 8-9.5) 2.26 5.06 -6.95 2 3 0 32 267.323 2 ↓

Analogs

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Popular Name: 4-methyl-3-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 4-methyl-3-[(3S)-3-pyrrolidin-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) 2.04 7.82 -34.18 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.04 5.42 -3.07 2 3 0 32 245.37 2 ↓

Analogs

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Popular Name: 4-methyl-3-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 4-methyl-3-[(3R)-3-pyrrolidin-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) 2.04 7.85 -33.98 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.04 5.46 -3.24 2 3 0 32 245.37 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-methyl-5-[(3S)-3-pyrrolidin-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) 2.45 7.15 -36.33 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.45 4.76 -3.72 2 3 0 32 245.37 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 2-methyl-5-[(3R)-3-pyrrolidin-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) 2.45 7.2 -36.1 3 3 1 34 246.378 2 ↓
Hi High (pH 8-9.5) 2.45 4.81 -3.87 2 3 0 32 245.37 2 ↓

Analogs

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Popular Name: 5-nitro-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-nitro-2-[(3S)-3-pyrrolidin-1-y…

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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) 1.96 7.85 -43.47 3 6 1 80 277.348 3 ↓
Hi High (pH 8-9.5) 1.96 5.54 -4.75 2 6 0 78 276.34 3 ↓

Analogs

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Popular Name: 5-nitro-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]aniline 5-nitro-2-[(3R)-3-pyrrolidin-1-y…

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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) 1.96 7.96 -43.26 3 6 1 80 277.348 3 ↓
Hi High (pH 8-9.5) 1.96 5.57 -4.99 2 6 0 78 276.34 3 ↓

Parameters Provided:

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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 = 180603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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