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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: 2-[(5-chloro-2-methoxy-phenyl)methyl]isoindolin-5-amine 2-[(5-chloro-2-methoxy-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) 2.44 7.37 -33.53 3 3 1 40 289.786 3 ↓

Analogs

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Popular Name: 2-[(5-chloro-2-methoxy-phenyl)methyl]isoindolin-4-amine 2-[(5-chloro-2-methoxy-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) 2.83 7.64 -35.5 3 3 1 40 289.786 3 ↓
Hi High (pH 8-9.5) 2.83 5.05 -5.46 2 3 0 38 288.778 3 ↓

Analogs

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Popular Name: 1-[3-(isoindolin-2-ylmethyl)phenyl]-N-methyl-methanamine 1-[3-(isoindolin-2-ylmethyl)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) 2.26 9.56 -97.57 3 2 2 21 254.377 4 ↓
Hi High (pH 8-9.5) 2.26 7.03 -38.87 2 2 1 20 253.369 4 ↓

Analogs

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Popular Name: N-[[3-(isoindolin-2-ylmethyl)phenyl]methyl]ethanamine N-[[3-(isoindolin-2-ylmethyl)phe…

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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) 2.64 10.42 -97.39 3 2 2 21 268.404 5 ↓
Hi High (pH 8-9.5) 2.64 7.89 -38.1 2 2 1 20 267.396 5 ↓

Analogs

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Popular Name: N-[[3-(isoindolin-2-ylmethyl)phenyl]methyl]propan-1-amine N-[[3-(isoindolin-2-ylmethyl)phe…

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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) 3.14 11.17 -99.03 3 2 2 21 282.431 6 ↓
Hi High (pH 8-9.5) 3.14 8.64 -38.96 2 2 1 20 281.423 6 ↓

Analogs

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Popular Name: N-[[3-(isoindolin-2-ylmethyl)phenyl]methyl]propan-2-amine N-[[3-(isoindolin-2-ylmethyl)phe…

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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) 2.94 10.95 -96.38 3 2 2 21 282.431 5 ↓
Hi High (pH 8-9.5) 2.94 8.42 -36.67 2 2 1 20 281.423 5 ↓

Analogs

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Popular Name: N-[[4-(isoindolin-2-ylmethyl)phenyl]methyl]ethanamine N-[[4-(isoindolin-2-ylmethyl)phe…

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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 10.43 -90.26 3 2 2 21 268.404 5 ↓
Mid Mid (pH 6-8) 2.66 7.9 -38.93 2 2 1 20 267.396 5 ↓

Analogs

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Popular Name: N-[[4-(isoindolin-2-ylmethyl)phenyl]methyl]propan-1-amine N-[[4-(isoindolin-2-ylmethyl)phe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.16 11.18 -91.75 3 2 2 21 282.431 6 ↓
Mid Mid (pH 6-8) 3.16 8.65 -39.85 2 2 1 20 281.423 6 ↓

Analogs

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Popular Name: 1-[2-(isoindolin-2-ylmethyl)phenyl]-N-methyl-methanamine 1-[2-(isoindolin-2-ylmethyl)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) 2.24 9.54 -112.95 3 2 2 21 254.377 4 ↓
Hi High (pH 8-9.5) 2.24 8.91 -35.83 2 2 1 20 253.369 4 ↓
Hi High (pH 8-9.5) 2.24 9.25 -31.12 2 2 1 16 253.369 4 ↓

Analogs

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Popular Name: N-[[2-(isoindolin-2-ylmethyl)phenyl]methyl]ethanamine N-[[2-(isoindolin-2-ylmethyl)phe…

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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 10.39 -112.9 3 2 2 21 268.404 5 ↓
Hi High (pH 8-9.5) 2.61 9.77 -34.89 2 2 1 20 267.396 5 ↓
Hi High (pH 8-9.5) 2.61 10.15 -31.17 2 2 1 16 267.396 5 ↓

Analogs

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Popular Name: N-[[2-(isoindolin-2-ylmethyl)phenyl]methyl]propan-1-amine N-[[2-(isoindolin-2-ylmethyl)phe…

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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) 3.12 11.15 -115 3 2 2 21 282.431 6 ↓
Hi High (pH 8-9.5) 3.12 10.52 -35.35 2 2 1 20 281.423 6 ↓

Analogs

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Popular Name: N-[[2-(isoindolin-2-ylmethyl)phenyl]methyl]propan-2-amine N-[[2-(isoindolin-2-ylmethyl)phe…

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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) 2.91 10.92 -112.68 3 2 2 21 282.431 5 ↓
Hi High (pH 8-9.5) 2.91 10.12 -32.64 2 2 1 20 281.423 5 ↓

Analogs

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Popular Name: (2R)-2-isoindolin-2-yl-N-methyl-2-phenyl-ethanamine (2R)-2-isoindolin-2-yl-N-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) 2.69 7.49 -42.03 2 2 1 20 253.369 4 ↓
Lo Low (pH 4.5-6) 2.69 9.54 -119.42 3 2 2 21 254.377 4 ↓

Analogs

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Popular Name: (2S)-2-isoindolin-2-yl-N-methyl-2-phenyl-ethanamine (2S)-2-isoindolin-2-yl-N-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) 2.69 7.32 -40.98 2 2 1 20 253.369 4 ↓
Lo Low (pH 4.5-6) 2.69 9.55 -119.3 3 2 2 21 254.377 4 ↓

Analogs

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Popular Name: 2-fluoro-4-(isoindolin-2-ylmethyl)aniline 2-fluoro-4-(isoindolin-2-ylmethy…

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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) 2.30 7.62 -40.41 3 2 1 30 243.305 2 ↓
Mid Mid (pH 6-8) 2.30 5.09 -5.16 2 2 0 29 242.297 2 ↓

Analogs

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Popular Name: (3R)-3-isoindolin-2-yl-3-phenyl-propan-1-amine (3R)-3-isoindolin-2-yl-3-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) 1.99 6.11 -46.33 3 2 1 31 253.369 4 ↓
Lo Low (pH 4.5-6) 1.99 8.32 -115.33 4 2 2 32 254.377 4 ↓

Analogs

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Popular Name: (3S)-3-isoindolin-2-yl-3-phenyl-propan-1-amine (3S)-3-isoindolin-2-yl-3-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) 1.99 5.65 -47.87 3 2 1 31 253.369 4 ↓
Lo Low (pH 4.5-6) 1.99 8.32 -115.28 4 2 2 32 254.377 4 ↓

Analogs

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Popular Name: (3R)-3-isoindolin-2-yl-3-phenyl-propanenitrile (3R)-3-isoindolin-2-yl-3-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) 2.37 7.99 -6.75 0 2 0 27 248.329 3 ↓
Lo Low (pH 4.5-6) 2.37 10.41 -40.66 1 2 1 28 249.337 3 ↓

Analogs

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Popular Name: (3S)-3-isoindolin-2-yl-3-phenyl-propanenitrile (3S)-3-isoindolin-2-yl-3-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) 2.37 8.24 -6.68 0 2 0 27 248.329 3 ↓
Lo Low (pH 4.5-6) 2.37 10.45 -40.67 1 2 1 28 249.337 3 ↓

Analogs

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Popular Name: (3R)-N'-hydroxy-3-isoindolin-2-yl-3-phenyl-propanamidine (3R)-N'-hydroxy-3-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) 2.20 5.21 -6.33 3 4 0 62 281.359 4 ↓
Mid Mid (pH 6-8) 2.20 7.43 -41.83 4 4 1 63 282.367 4 ↓

Analogs

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Popular Name: (3S)-N'-hydroxy-3-isoindolin-2-yl-3-phenyl-propanamidine (3S)-N'-hydroxy-3-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) 2.20 4.7 -7.67 3 4 0 62 281.359 4 ↓
Mid Mid (pH 6-8) 2.20 7.42 -41.79 4 4 1 63 282.367 4 ↓

Analogs

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Popular Name: (3R)-3-isoindolin-2-yl-3-phenyl-propanamidine (3R)-3-isoindolin-2-yl-3-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) 2.27 5.58 -36.36 4 3 1 55 266.368 4 ↓
Lo Low (pH 4.5-6) 2.27 7.79 -111.43 5 3 2 56 267.376 4 ↓

Analogs

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Popular Name: (3S)-3-isoindolin-2-yl-3-phenyl-propanamidine (3S)-3-isoindolin-2-yl-3-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) 2.27 5.23 -38.2 4 3 1 55 266.368 4 ↓
Lo Low (pH 4.5-6) 2.27 7.77 -111.58 5 3 2 56 267.376 4 ↓

Analogs

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Popular Name: (3R)-3-isoindolin-2-yl-3-phenyl-propanethioamide (3R)-3-isoindolin-2-yl-3-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) 2.10 6.92 -9.07 2 2 0 29 282.412 4 ↓
Mid Mid (pH 6-8) 2.10 9 -43.34 3 2 1 30 283.42 4 ↓

Analogs

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Popular Name: (3S)-3-isoindolin-2-yl-3-phenyl-propanethioamide (3S)-3-isoindolin-2-yl-3-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) 2.10 6.54 -8.46 2 2 0 29 282.412 4 ↓
Mid Mid (pH 6-8) 2.10 8.99 -43.42 3 2 1 30 283.42 4 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.82 12.24 -39.77 1 4 1 34 339.459 5 ↓
Mid Mid (pH 6-8) 3.82 9.72 -8.84 0 4 0 33 338.451 5 ↓

Analogs

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Popular Name: 2-[(3-fluorophenyl)methyl]isoindolin-4-amine 2-[(3-fluorophenyl)methyl]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) 2.30 7.5 -40.61 3 2 1 30 243.305 2 ↓
Hi High (pH 8-9.5) 2.30 4.94 -4.94 2 2 0 29 242.297 2 ↓

Analogs

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Popular Name: 2-[(2,5-dimethylphenyl)methyl]isoindolin-4-amine 2-[(2,5-dimethylphenyl)methyl]is…

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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) 2.99 8.93 -36.53 3 2 1 30 253.369 2 ↓
Hi High (pH 8-9.5) 2.99 6.88 -4.44 2 2 0 29 252.361 2 ↓

Analogs

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Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methyl]isoindolin-4-amine 2-[(2-chloro-6-fluoro-phenyl)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) 2.91 7.83 -30.42 3 2 1 30 277.75 2 ↓
Hi High (pH 8-9.5) 2.91 5.28 -5.24 2 2 0 29 276.742 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(4-fluorophenyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(4-fluorophenyl)ethyl]…

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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) 2.89 8.31 -39.68 3 2 1 30 257.332 2 ↓
Hi High (pH 8-9.5) 2.89 6.09 -4.48 2 2 0 29 256.324 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(4-fluorophenyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(4-fluorophenyl)ethyl]…

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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) 2.89 8.28 -39.41 3 2 1 30 257.332 2 ↓
Hi High (pH 8-9.5) 2.89 5.93 -4.21 2 2 0 29 256.324 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(4-fluorophenyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(4-fluorophenyl)ethyl]…

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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) 2.50 8.33 -39.28 3 2 1 30 257.332 2 ↓
Hi High (pH 8-9.5) 2.50 6.1 -4.36 2 2 0 29 256.324 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(4-fluorophenyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(4-fluorophenyl)ethyl]…

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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) 2.50 8.29 -39.07 3 2 1 30 257.332 2 ↓
Hi High (pH 8-9.5) 2.50 5.94 -4.38 2 2 0 29 256.324 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(2-chlorophenyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(2-chlorophenyl)ethyl]…

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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) 3.35 8.49 -33.85 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.35 6.45 -3.95 2 2 0 29 272.779 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(2-chlorophenyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(2-chlorophenyl)ethyl]…

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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) 3.35 8.56 -33.75 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.35 6.53 -3.93 2 2 0 29 272.779 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(2-chlorophenyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(2-chlorophenyl)ethyl]…

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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 8.5 -33.52 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 2.97 6.46 -3.96 2 2 0 29 272.779 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-(2-chlorophenyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(2-chlorophenyl)ethyl]…

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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 8.54 -33.37 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 2.97 6.6 -3.88 2 2 0 29 272.779 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-(3-chlorophenyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(3-chlorophenyl)ethyl]…

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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 8.73 -37.55 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.38 6.42 -3.57 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-chlorophenyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(3-chlorophenyl)ethyl]…

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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) 3.38 8.73 -37.55 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.38 6.37 -3.59 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(3-chlorophenyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(3-chlorophenyl)ethyl]…

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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) 2.99 8.77 -37.33 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 2.99 6.54 -3.71 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(3-chlorophenyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(3-chlorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

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) 2.99 8.66 -38.23 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 2.99 6.44 -3.71 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(4-chlorophenyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(4-chlorophenyl)ethyl]…

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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) 3.40 8.76 -38.64 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.40 6.54 -3.84 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(4-chlorophenyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(4-chlorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

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) 3.40 8.74 -38.39 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.40 6.38 -3.68 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(4-chlorophenyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(4-chlorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

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) 3.02 8.78 -38.23 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.02 6.55 -3.89 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(4-chlorophenyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(4-chlorophenyl)ethyl]…

Find On: PubMed — Wikipedia — Google

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) 3.02 8.74 -38.13 3 2 1 30 273.787 2 ↓
Hi High (pH 8-9.5) 3.02 6.39 -3.78 2 2 0 29 272.779 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(4-bromophenyl)ethyl]isoindolin-4-amine 2-[(1S)-1-(4-bromophenyl)ethyl]i…

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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) 3.53 8.87 -38.78 3 2 1 30 318.238 2 ↓
Hi High (pH 8-9.5) 3.53 6.65 -3.82 2 2 0 29 317.23 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(4-bromophenyl)ethyl]isoindolin-4-amine 2-[(1R)-1-(4-bromophenyl)ethyl]i…

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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) 3.53 8.84 -38.59 3 2 1 30 318.238 2 ↓
Hi High (pH 8-9.5) 3.53 6.49 -3.61 2 2 0 29 317.23 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-(4-bromophenyl)ethyl]isoindolin-5-amine 2-[(1S)-1-(4-bromophenyl)ethyl]i…

Find On: PubMed — Wikipedia — Google

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) 3.15 8.88 -38.41 3 2 1 30 318.238 2 ↓
Hi High (pH 8-9.5) 3.15 6.65 -3.76 2 2 0 29 317.23 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-(4-bromophenyl)ethyl]isoindolin-5-amine 2-[(1R)-1-(4-bromophenyl)ethyl]i…

Find On: PubMed — Wikipedia — Google

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) 3.15 8.85 -38.23 3 2 1 30 318.238 2 ↓
Hi High (pH 8-9.5) 3.15 6.49 -3.72 2 2 0 29 317.23 2 ↓

Parameters Provided:

ring.id = 39169
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 = 39169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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