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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: N-cyclohexylisoindoline-2-carboxamidine N-cyclohexylisoindoline-2-carbox…

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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 9.51 -28.75 3 3 1 41 244.362 3 ↓

Analogs

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Popular Name: N-phenylisoindoline-2-carboxamidine N-phenylisoindoline-2-carboxamidine

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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) 2.48 9.7 -28.16 3 3 1 41 238.314 3 ↓
Mid Mid (pH 6-8) 2.35 9.23 -7.02 2 3 0 42 237.306 2 ↓

Analogs

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Popular Name: 6-isoindolin-2-yl-5-methyl-pyridin-3-amine 6-isoindolin-2-yl-5-methyl-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) 2.16 7.1 -27.33 3 3 1 43 226.303 1 ↓
Mid Mid (pH 6-8) 2.16 6.64 -7.11 2 3 0 42 225.295 1 ↓

Analogs

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Popular Name: 2-(2-chloro-6-methyl-pyrimidin-4-yl)isoindoline 2-(2-chloro-6-methyl-pyrimidin-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) 2.66 7.9 -7.5 0 3 0 29 245.713 1 ↓

Analogs

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Popular Name: N'-hydroxyisoindoline-2-carboxamidine N'-hydroxyisoindoline-2-carboxam…

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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) 0.33 3.89 -7.6 3 4 0 62 177.207 1 ↓

Analogs

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Popular Name: 2-(6-chloro-2-methyl-pyrimidin-4-yl)isoindoline 2-(6-chloro-2-methyl-pyrimidin-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) 2.33 7.85 -5.63 0 3 0 29 245.713 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: 4-isoindolin-2-yl-N-[2-(1-piperidyl)ethyl]pyridine-2-carboxamide 4-isoindolin-2-yl-N-[2-(1-piperi…

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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) 2.33 9.45 -94.33 3 5 2 51 352.482 5 ↓
Hi High (pH 8-9.5) 2.33 8.98 -39.69 2 5 1 50 351.474 5 ↓

Analogs

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Popular Name: (2R)-2-amino-1-isoindolin-2-yl-2-phenyl-propan-1-one (2R)-2-amino-1-isoindolin-2-yl-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) 2.09 6.67 -8.06 2 3 0 46 266.344 2 ↓
Mid Mid (pH 6-8) 2.09 6.8 -51.56 3 3 1 48 267.352 2 ↓

Analogs

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Popular Name: (2S)-2-amino-1-isoindolin-2-yl-2-phenyl-propan-1-one (2S)-2-amino-1-isoindolin-2-yl-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) 2.09 6.64 -8.41 2 3 0 46 266.344 2 ↓
Mid Mid (pH 6-8) 2.09 6.8 -50.61 3 3 1 48 267.352 2 ↓

Analogs

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Popular Name: (2S)-1-isoindolin-2-yl-2-phenyl-propan-2-amine (2S)-1-isoindolin-2-yl-2-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) 2.77 6.39 -42.77 3 2 1 31 253.369 3 ↓
Hi High (pH 8-9.5) 2.77 6.26 -3.46 2 2 0 29 252.361 3 ↓
Lo Low (pH 4.5-6) 2.77 8.36 -39.57 3 2 1 30 253.369 3 ↓

Analogs

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Popular Name: (2R)-1-isoindolin-2-yl-2-phenyl-propan-2-amine (2R)-1-isoindolin-2-yl-2-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) 2.77 6.4 -41.86 3 2 1 31 253.369 3 ↓
Hi High (pH 8-9.5) 2.77 6.21 -3.06 2 2 0 29 252.361 3 ↓
Lo Low (pH 4.5-6) 2.77 8.48 -35.5 3 2 1 30 253.369 3 ↓

Analogs

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Popular Name: 4-isoindolin-2-yl-N-(3-pyridylmethyl)pyridine-2-carboxamide 4-isoindolin-2-yl-N-(3-pyridylme…

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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) 1.55 7.51 -38.36 2 5 1 59 331.399 4 ↓
Hi High (pH 8-9.5) 1.55 7.04 -10.12 1 5 0 58 330.391 4 ↓
Lo Low (pH 4.5-6) 1.55 7.97 -90.35 3 5 2 61 332.407 4 ↓

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-(2-isoindolin-2-ylethyl)aniline 2-(2-isoindolin-2-ylethyl)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) 2.57 8.47 -40.18 3 2 1 30 239.342 3 ↓
Mid Mid (pH 6-8) 2.57 5.91 -3.88 2 2 0 29 238.334 3 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-1-isoindolin-2-yl-ethanone 2-(3-aminophenyl)-1-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 6.71 -10.5 2 3 0 46 252.317 2 ↓

Analogs

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Popular Name: 3-isoindolin-2-yl-1-piperazin-1-yl-propan-1-one 3-isoindolin-2-yl-1-piperazin-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) 0.25 6.6 -103.26 3 4 2 41 261.369 3 ↓
Hi High (pH 8-9.5) 0.25 2.74 -8.21 1 4 0 36 259.353 3 ↓
Mid Mid (pH 6-8) 0.25 5.31 -43.67 2 4 1 37 260.361 3 ↓

Analogs

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Popular Name: 2-[(2,4,6-trimethylphenyl)methyl]isoindolin-4-amine 2-[(2,4,6-trimethylphenyl)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) 3.36 9.16 -36.08 3 2 1 30 267.396 2 ↓
Mid Mid (pH 6-8) 3.36 6.44 -4.78 2 2 0 29 266.388 2 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)-2-methoxy-ethanamine N-(2-isoindolin-2-ylethyl)-2-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) 0.75 4.63 -35.61 2 3 1 26 221.324 6 ↓
Mid Mid (pH 6-8) 0.75 3.39 -39.06 2 3 1 29 221.324 6 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)cyclohexanamine N-(2-isoindolin-2-ylethyl)cycloh…

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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 9.21 -123.44 3 2 2 21 246.398 4 ↓
Mid Mid (pH 6-8) 3.02 6.65 -40.25 2 2 1 20 245.39 4 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)-4-methyl-cyclohexanamine N-(2-isoindolin-2-ylethyl)-4-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) 2.79 9.6 -125.34 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 2.79 7.03 -41.08 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: 4-fluoro-N-(2-isoindolin-2-ylethyl)aniline 4-fluoro-N-(2-isoindolin-2-yleth…

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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) 2.97 8.72 -46.13 2 2 1 16 257.332 4 ↓
Hi High (pH 8-9.5) 2.97 6.16 -5.03 1 2 0 15 256.324 4 ↓

Analogs

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Popular Name: 2-bromo-N-(2-isoindolin-2-ylethyl)aniline 2-bromo-N-(2-isoindolin-2-ylethy…

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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) 3.57 9.37 -42.06 2 2 1 16 318.238 4 ↓
Hi High (pH 8-9.5) 3.57 6.81 -3.95 1 2 0 15 317.23 4 ↓

Analogs

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Popular Name: 2-chloro-N-(2-isoindolin-2-ylethyl)aniline 2-chloro-N-(2-isoindolin-2-yleth…

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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) 3.44 9.25 -41.99 2 2 1 16 273.787 4 ↓
Hi High (pH 8-9.5) 3.44 6.69 -3.97 1 2 0 15 272.779 4 ↓

Analogs

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Popular Name: (1S,2R)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1S,2R)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.7 -124.52 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.13 -39.89 2 2 1 20 259.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1S,2S)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.88 -123.94 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.31 -39.38 2 2 1 20 259.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1R,2R)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.88 -123.87 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.31 -39.45 2 2 1 20 259.417 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-(2-isoindolin-2-ylethyl)-2-methyl-cyclohexanamine (1R,2S)-N-(2-isoindolin-2-ylethy…

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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) 3.26 9.69 -124.59 3 2 2 21 260.425 4 ↓
Mid Mid (pH 6-8) 3.26 7.12 -40 2 2 1 20 259.417 4 ↓

Analogs

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Popular Name: N-(2-isoindolin-2-ylethyl)butan-1-amine N-(2-isoindolin-2-ylethyl)butan-…

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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 8.36 -120.87 3 2 2 21 220.36 6 ↓
Mid Mid (pH 6-8) 2.20 5.79 -40.61 2 2 1 20 219.352 6 ↓

Parameters Provided:

ring.id = 1745
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 = 1745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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