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

2010790
2010790

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Popular Name: 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoic 2-[3-chloro-4-(2,5-dihydropyrrol…

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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) 3.25 -1.27 -48.55 0 3 -1 43 250.705 3 ↓

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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: isopropyl isopropyl

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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) 6.31 14.13 -49.37 5 9 1 121 639.817 12 ↓

Analogs

44830097
44830097

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Popular Name: N-Boc-2,5-Dihydro-1H-Pyrrole N-Boc-2,5-Dihydro-1H-Pyrrole

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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) 1.65 5.3 -50.97 0 3 -1 43 168.216 1 ↓
Lo Low (pH 4.5-6) 1.65 3.85 -9.3 2 3 0 48 170.232 1 ↓

Analogs

44830094
44830094

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Popular Name: N-Boc-2,5-Dihydro-1H-Pyrrole N-Boc-2,5-Dihydro-1H-Pyrrole

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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) 1.65 5.3 -51.28 0 3 -1 43 168.216 1 ↓
Lo Low (pH 4.5-6) 1.65 3.86 -11.3 2 3 0 48 170.232 1 ↓

Analogs

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Popular Name: (3R)-2-ethanethioyl-7-methoxy-3-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-9-thione (3R)-2-ethanethioyl-7-methoxy-3-…

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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 7.61 -23.72 1 3 0 28 304.44 2 ↓

Analogs

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Popular Name: (3S)-2-ethanethioyl-7-methoxy-3-methyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-9-thione (3S)-2-ethanethioyl-7-methoxy-3-…

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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 7.61 -23.72 1 3 0 28 304.44 2 ↓

Analogs

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Popular Name: 2-(4-chlorophenyl)sulfonyl-N,N-dipropyl-3,5,6,7-tetrahydro-1H-cyclopenta[f]isoindol-6-amine 2-(4-chlorophenyl)sulfonyl-N,N-d…

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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) 4.81 11.85 -44.67 1 4 1 42 434.025 7 ↓
Hi High (pH 8-9.5) 4.81 9.8 -7.36 0 4 0 41 433.017 7 ↓

Analogs

48666312
48666312
48666313
48666313
19943698
19943698
19943702
19943702

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Popular Name: (2S)-1-(4-methoxy-2,3,6-trimethyl-phenyl)sulfonyl-2-[(1S)-1-methylpropyl]-2,5-dihydropyrrole (2S)-1-(4-methoxy-2,3,6-trimethy…

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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) 4.43 7.78 -8.34 0 4 0 47 337.485 5 ↓

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: 1-[3-[[3-[(2R)-2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyrazol-5-yl]methoxy]phenyl]ethan 1-[3-[[3-[(2R)-2-(hydroxymethyl)…

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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 3.6 -22.17 2 7 0 96 341.367 6 ↓

Analogs

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Popular Name: 1-[3-[[3-[(2S)-2-(hydroxymethyl)-2,5-dihydropyrrole-1-carbonyl]-1H-pyrazol-5-yl]methoxy]phenyl]ethan 1-[3-[[3-[(2S)-2-(hydroxymethyl)…

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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 3.6 -22.18 2 7 0 96 341.367 6 ↓

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

Draw Identity 99% 90% 80% 70%

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: 7-benzyloxy-N-[5-(pyridine-2-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5 7-benzyloxy-N-[5-(pyridine-2-car…

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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) 2.07 8.33 -19.4 2 10 0 119 483.484 6 ↓

Analogs

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Popular Name: 4-methoxy-N-[5-[(2S)-2-methoxy-2-phenyl-acetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide 4-methoxy-N-[5-[(2S)-2-methoxy-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) 1.88 7.5 -20.69 2 8 0 97 406.442 6 ↓

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 ↓

Parameters Provided:

ring.id = 428
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 = 428 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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