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Analogs

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Popular Name: (1S)-1-(3-chloro-4-isoindolin-2-yl-phenyl)ethanamine (1S)-1-(3-chloro-4-isoindolin-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) 1.50 8.25 -48.98 3 2 1 31 273.787 2 ↓
Hi High (pH 8-9.5) 1.50 7.95 -3.42 2 2 0 29 272.779 2 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-isoindolin-2-yl-phenyl)ethanamine (1R)-1-(3-chloro-4-isoindolin-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) 1.50 8.24 -48.92 3 2 1 31 273.787 2 ↓
Hi High (pH 8-9.5) 1.50 7.91 -4.15 2 2 0 29 272.779 2 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-isoindolin-2-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-chloro-4-isoindolin-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) 3.75 10.02 -43.37 2 2 1 20 287.814 3 ↓
Hi High (pH 8-9.5) 3.75 8.84 -3.1 1 2 0 15 286.806 3 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-isoindolin-2-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-chloro-4-isoindolin-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) 3.75 10.02 -43.37 2 2 1 20 287.814 3 ↓
Hi High (pH 8-9.5) 3.75 8.85 -3.84 1 2 0 15 286.806 3 ↓

Analogs

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Popular Name: (1S)-1-(3-chloro-4-isoindolin-2-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-chloro-4-isoindolin-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) 4.13 10.87 -41.97 2 2 1 20 301.841 4 ↓

Analogs

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Popular Name: (1R)-1-(3-chloro-4-isoindolin-2-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-chloro-4-isoindolin-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) 4.13 10.86 -41.97 2 2 1 20 301.841 4 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-isoindolin-2-yl-phenyl)ethanamine (1S)-1-(3-bromo-4-isoindolin-2-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) 1.63 8.43 -48.98 3 2 1 31 318.238 2 ↓
Hi High (pH 8-9.5) 1.63 8.13 -3.24 2 2 0 29 317.23 2 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-isoindolin-2-yl-phenyl)ethanamine (1R)-1-(3-bromo-4-isoindolin-2-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) 1.63 8.42 -48.9 3 2 1 31 318.238 2 ↓
Hi High (pH 8-9.5) 1.63 8.09 -4.01 2 2 0 29 317.23 2 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-isoindolin-2-yl-phenyl)-N-methyl-ethanamine (1S)-1-(3-bromo-4-isoindolin-2-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) 3.88 10.2 -43.27 2 2 1 20 332.265 3 ↓
Hi High (pH 8-9.5) 3.88 9.02 -2.97 1 2 0 15 331.257 3 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-isoindolin-2-yl-phenyl)-N-methyl-ethanamine (1R)-1-(3-bromo-4-isoindolin-2-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) 3.88 10.2 -43.26 2 2 1 20 332.265 3 ↓
Hi High (pH 8-9.5) 3.88 9.03 -3.64 1 2 0 15 331.257 3 ↓

Analogs

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Popular Name: (1S)-1-(3-bromo-4-isoindolin-2-yl-phenyl)-N-ethyl-ethanamine (1S)-1-(3-bromo-4-isoindolin-2-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) 4.26 11.05 -41.89 2 2 1 20 346.292 4 ↓

Analogs

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Popular Name: (1R)-1-(3-bromo-4-isoindolin-2-yl-phenyl)-N-ethyl-ethanamine (1R)-1-(3-bromo-4-isoindolin-2-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) 4.26 11.04 -41.92 2 2 1 20 346.292 4 ↓

Analogs

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Popular Name: 5-isoindolin-2-yl-2-methyl-aniline 5-isoindolin-2-yl-2-methyl-aniline

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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 7.02 -4.8 2 2 0 29 224.307 1 ↓

Analogs

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Popular Name: 2-isoindolin-2-yl-5-nitro-aniline 2-isoindolin-2-yl-5-nitro-aniline

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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) 2.40 7.76 -5.5 2 5 0 75 255.277 2 ↓

Analogs

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Popular Name: (5-chloro-2-isoindolin-2-yl-phenyl)methanamine (5-chloro-2-isoindolin-2-yl-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) 2.82 7.57 -43.37 3 2 1 31 259.76 2 ↓
Hi High (pH 8-9.5) 2.82 7.14 -2.7 2 2 0 29 258.752 2 ↓

Analogs

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Popular Name: 5-chloro-2-isoindolin-2-yl-benzenecarbothioamide 5-chloro-2-isoindolin-2-yl-benze…

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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) 3.43 8.73 -9.24 2 2 0 29 288.803 2 ↓

Analogs

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Popular Name: 5-chloro-2-isoindolin-2-yl-benzonitrile 5-chloro-2-isoindolin-2-yl-benzo…

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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) 3.39 9.87 -6.26 0 2 0 27 254.72 1 ↓

Analogs

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Popular Name: 5-chloro-2-isoindolin-2-yl-benzamidine 5-chloro-2-isoindolin-2-yl-benza…

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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 7.27 -31.27 4 3 1 55 272.759 2 ↓
Mid Mid (pH 6-8) 2.02 8.21 -4.47 3 3 0 53 271.751 2 ↓

Analogs

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Popular Name: 5-chloro-N'-hydroxy-2-isoindolin-2-yl-benzamidine 5-chloro-N'-hydroxy-2-isoindolin…

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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 6.19 -6.5 3 4 0 62 287.75 2 ↓
Lo Low (pH 4.5-6) 1.94 6.12 -32.08 4 4 1 63 288.758 2 ↓

Analogs

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Popular Name: 2-chloro-N'-hydroxy-6-isoindolin-2-yl-benzamidine 2-chloro-N'-hydroxy-6-isoindolin…

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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) 1.92 5.59 -7.81 3 4 0 62 287.75 2 ↓
Lo Low (pH 4.5-6) 1.92 5.7 -29.65 4 4 1 63 288.758 2 ↓

Analogs

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Popular Name: 2-chloro-6-isoindolin-2-yl-benzamidine 2-chloro-6-isoindolin-2-yl-benza…

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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 6.83 -28 4 3 1 55 272.759 2 ↓
Mid Mid (pH 6-8) 1.99 6.75 -6.46 3 3 0 53 271.751 2 ↓

Analogs

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Popular Name: 2-chloro-6-isoindolin-2-yl-benzenecarbothioamide 2-chloro-6-isoindolin-2-yl-benze…

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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) 3.41 8.6 -12.05 2 2 0 29 288.803 2 ↓

Analogs

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Popular Name: 2-chloro-6-isoindolin-2-yl-benzonitrile 2-chloro-6-isoindolin-2-yl-benzo…

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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 9.78 -8.7 0 2 0 27 254.72 1 ↓

Analogs

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Popular Name: 2-(5-bromo-2-fluoro-phenyl)isoindolin-5-amine 2-(5-bromo-2-fluoro-phenyl)isoin…

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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 7.31 -4.59 2 2 0 29 307.166 1 ↓

Analogs

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Popular Name: 2-(5-bromo-2-fluoro-phenyl)isoindolin-4-amine 2-(5-bromo-2-fluoro-phenyl)isoin…

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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 7.31 -4.54 2 2 0 29 307.166 1 ↓

Analogs

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Popular Name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]isoindolin-4-amine 2-[2-fluoro-5-(trifluoromethyl)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) 3.45 7.69 -4.94 2 2 0 29 296.267 2 ↓

Analogs

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Popular Name: 2-[2-fluoro-5-(trifluoromethyl)phenyl]isoindolin-5-amine 2-[2-fluoro-5-(trifluoromethyl)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) 3.06 7.7 -5 2 2 0 29 296.267 2 ↓

Analogs

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Popular Name: (4-chloro-2-isoindolin-2-yl-phenyl)methanamine (4-chloro-2-isoindolin-2-yl-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) 2.82 7.58 -45.77 3 2 1 31 259.76 2 ↓
Hi High (pH 8-9.5) 2.82 7.14 -3 2 2 0 29 258.752 2 ↓

Analogs

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Popular Name: 4-chloro-2-isoindolin-2-yl-benzoic 4-chloro-2-isoindolin-2-yl-benzoic

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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 10.42 -48.98 0 3 -1 43 272.711 2 ↓

Analogs

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Popular Name: 4-chloro-2-isoindolin-2-yl-benzenecarbothioamide 4-chloro-2-isoindolin-2-yl-benze…

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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) 3.43 8.73 -10.76 2 2 0 29 288.803 2 ↓

Analogs

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Popular Name: 4-chloro-2-isoindolin-2-yl-benzamidine 4-chloro-2-isoindolin-2-yl-benza…

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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 7.29 -33.34 4 3 1 55 272.759 2 ↓
Mid Mid (pH 6-8) 2.02 8.22 -5.39 3 3 0 53 271.751 2 ↓

Analogs

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Popular Name: 4-chloro-N'-hydroxy-2-isoindolin-2-yl-benzamidine 4-chloro-N'-hydroxy-2-isoindolin…

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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 6.2 -5.87 3 4 0 62 287.75 2 ↓
Lo Low (pH 4.5-6) 1.94 6.13 -33.6 4 4 1 63 288.758 2 ↓

Analogs

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Popular Name: 4-chloro-2-isoindolin-2-yl-benzonitrile 4-chloro-2-isoindolin-2-yl-benzo…

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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) 3.39 9.88 -6.19 0 2 0 27 254.72 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chloro-4-isoindolin-2-yl-phenyl)methanamine (3-chloro-4-isoindolin-2-yl-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) 2.82 7.52 -49.58 3 2 1 31 259.76 2 ↓
Hi High (pH 8-9.5) 2.82 7.11 -3.95 2 2 0 29 258.752 2 ↓

Analogs

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Popular Name: 3-chloro-4-isoindolin-2-yl-benzonitrile 3-chloro-4-isoindolin-2-yl-benzo…

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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) 3.39 9.89 -5.54 0 2 0 27 254.72 1 ↓

Analogs

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Popular Name: 3-chloro-4-isoindolin-2-yl-benzamidine 3-chloro-4-isoindolin-2-yl-benza…

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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 7.37 -36.55 4 3 1 55 272.759 2 ↓

Analogs

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Popular Name: 3-chloro-N'-hydroxy-4-isoindolin-2-yl-benzamidine 3-chloro-N'-hydroxy-4-isoindolin…

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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 6.17 -8.35 3 4 0 62 287.75 2 ↓
Lo Low (pH 4.5-6) 1.94 6.12 -37.54 4 4 1 63 288.758 2 ↓

Analogs

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Popular Name: 3-chloro-4-isoindolin-2-yl-benzenecarbothioamide 3-chloro-4-isoindolin-2-yl-benze…

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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) 3.43 8.72 -10.69 2 2 0 29 288.803 2 ↓

Analogs

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Popular Name: 3-chloro-4-isoindolin-2-yl-benzoic 3-chloro-4-isoindolin-2-yl-benzoic

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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) 3.54 10.05 -44.95 0 3 -1 43 272.711 2 ↓

Analogs

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Popular Name: 2-[4-(diethylamino)phenyl]isoindolin-4-amine 2-[4-(diethylamino)phenyl]isoind…

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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) 3.31 8.63 -19.4 3 3 0 34 282.411 4 ↓
Hi High (pH 8-9.5) 3.31 8.53 -4.86 2 3 0 32 281.403 4 ↓

Analogs

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Popular Name: 2-[4-(diethylamino)phenyl]isoindolin-5-amine 2-[4-(diethylamino)phenyl]isoind…

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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) 2.93 8.64 -19.54 3 3 0 34 282.411 4 ↓
Hi High (pH 8-9.5) 2.93 8.54 -4.96 2 3 0 32 281.403 4 ↓

Analogs

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Popular Name: 4-amino-2-isoindolin-2-yl-benzoic 4-amino-2-isoindolin-2-yl-benzoic

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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) 2.12 7.77 -57.68 2 4 -1 69 253.281 2 ↓

Analogs

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Popular Name: 2-(4-butylphenyl)isoindolin-5-amine 2-(4-butylphenyl)isoindolin-5-amine

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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) 3.94 9.25 -4.15 2 2 0 29 266.388 4 ↓

Analogs

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Popular Name: 2-(4-butylphenyl)isoindolin-4-amine 2-(4-butylphenyl)isoindolin-4-amine

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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) 4.33 9.25 -4.14 2 2 0 29 266.388 4 ↓

Analogs

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Popular Name: 2-(4-propylphenyl)isoindolin-5-amine 2-(4-propylphenyl)isoindolin-5-a…

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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) 3.38 8.47 -4.21 2 2 0 29 252.361 3 ↓

Analogs

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Popular Name: 2-(4-propylphenyl)isoindolin-4-amine 2-(4-propylphenyl)isoindolin-4-a…

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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) 3.77 8.47 -4.18 2 2 0 29 252.361 3 ↓

Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)isoindolin-5-amine 2-(3-fluoro-4-methoxy-phenyl)iso…

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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) 2.23 5.59 -7.25 2 3 0 38 258.296 2 ↓

Analogs

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Popular Name: 2-(3-fluoro-4-methoxy-phenyl)isoindolin-4-amine 2-(3-fluoro-4-methoxy-phenyl)iso…

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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) 2.61 5.59 -7.28 2 3 0 38 258.296 2 ↓

Analogs

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Popular Name: 2-[3-(methoxymethyl)phenyl]isoindolin-4-amine 2-[3-(methoxymethyl)phenyl]isoin…

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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 5.98 -5.94 2 3 0 38 254.333 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-(methoxymethyl)phenyl]isoindolin-5-amine 2-[3-(methoxymethyl)phenyl]isoin…

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Activity (Go SEA)

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) 2.01 5.98 -5.96 2 3 0 38 254.333 3 ↓

Parameters Provided:

ring.id = 1744
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 = 1744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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