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

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Popular Name: 2-fluoro-5-(4-isoquinolyl)benzoic 2-fluoro-5-(4-isoquinolyl)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) 3.65 8.99 -55.62 0 3 -1 53 266.251 2 ↓
Lo Low (pH 4.5-6) 3.65 9.46 -69.07 1 3 0 54 267.259 2 ↓

Analogs

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Popular Name: 2-(4-isoquinolyl)-5-methoxy-benzoic 2-(4-isoquinolyl)-5-methoxy-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) 3.55 7.98 -54.56 0 4 -1 62 278.287 3 ↓
Lo Low (pH 4.5-6) 3.55 8.44 -55.95 1 4 0 63 279.295 3 ↓

Analogs

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Popular Name: 3-fluoro-4-(4-isoquinolyl)benzoic 3-fluoro-4-(4-isoquinolyl)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) 3.99 9.06 -48.75 0 3 -1 53 266.251 2 ↓
Lo Low (pH 4.5-6) 3.99 9.52 -71.06 1 3 0 54 267.259 2 ↓

Analogs

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Popular Name: 2-fluoro-4-(4-isoquinolyl)benzoic 2-fluoro-4-(4-isoquinolyl)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) 3.65 8.98 -52.5 0 3 -1 53 266.251 2 ↓
Lo Low (pH 4.5-6) 3.65 9.44 -76.16 1 3 0 54 267.259 2 ↓

Analogs

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Popular Name: 3-(4-isoquinolyl)-4-methoxy-benzoic 3-(4-isoquinolyl)-4-methoxy-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) 3.89 8.45 -54.72 0 4 -1 62 278.287 3 ↓
Lo Low (pH 4.5-6) 3.89 8.9 -64.47 1 4 0 63 279.295 3 ↓

Analogs

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Popular Name: 5-fluoro-2-(4-isoquinolyl)benzoic 5-fluoro-2-(4-isoquinolyl)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) 3.65 8.75 -49.63 0 3 -1 53 266.251 2 ↓
Lo Low (pH 4.5-6) 3.65 9.21 -53.47 1 3 0 54 267.259 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isoquinolyl)benzoic 2-(4-isoquinolyl)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) 3.52 8.68 -53.28 0 3 -1 53 248.261 2 ↓
Lo Low (pH 4.5-6) 3.52 9.14 -53.21 1 3 0 54 249.269 2 ↓

Analogs

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Popular Name: 4-fluoro-2-(4-isoquinolyl)benzoic 4-fluoro-2-(4-isoquinolyl)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) 3.65 8.75 -47.18 0 3 -1 53 266.251 2 ↓
Lo Low (pH 4.5-6) 3.65 9.21 -48.86 1 3 0 54 267.259 2 ↓

Analogs

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Popular Name: 2-chloro-5-(4-isoquinolyl)benzoic 2-chloro-5-(4-isoquinolyl)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) 4.17 9.36 -52.1 0 3 -1 53 282.706 2 ↓
Lo Low (pH 4.5-6) 4.17 9.82 -64.54 1 3 0 54 283.714 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isoquinolyl)aniline 3-(4-isoquinolyl)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) 3.04 6.27 -6.71 2 2 0 39 220.275 1 ↓
Lo Low (pH 4.5-6) 3.04 6.73 -33.41 3 2 1 40 221.283 1 ↓

Analogs

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Popular Name: 2-fluoro-4-(4-isoquinolyl)aniline 2-fluoro-4-(4-isoquinolyl)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) 3.57 6.37 -7.08 2 2 0 39 238.265 1 ↓
Lo Low (pH 4.5-6) 3.57 6.83 -34.34 3 2 1 40 239.273 1 ↓

Analogs

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Popular Name: 2-(4-isoquinolyl)-4-methyl-aniline 2-(4-isoquinolyl)-4-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) 3.85 7.09 -5.6 2 2 0 39 234.302 1 ↓
Lo Low (pH 4.5-6) 3.85 7.55 -33.33 3 2 1 40 235.31 1 ↓

Analogs

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Popular Name: 4-(4-isoquinolyl)-2-methyl-aniline 4-(4-isoquinolyl)-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) 3.85 7.05 -6.81 2 2 0 39 234.302 1 ↓
Lo Low (pH 4.5-6) 3.85 7.51 -32.52 3 2 1 40 235.31 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4-isoquinolyl)phenyl]methanamine [2-(4-isoquinolyl)phenyl]methana…

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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) 3.13 6.17 -39.57 3 2 1 41 235.31 2 ↓
Hi High (pH 8-9.5) 3.13 5.76 -6.37 2 2 0 39 234.302 2 ↓
Lo Low (pH 4.5-6) 3.13 6.63 -98.39 4 2 2 42 236.318 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-isoquinolyl)phenyl]-N-methyl-methanamine 1-[4-(4-isoquinolyl)phenyl]-N-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) 3.55 8.31 -45.23 2 2 1 29 249.337 3 ↓
Hi High (pH 8-9.5) 3.55 6.87 -5.82 1 2 0 25 248.329 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-isoquinolyl)aniline 2-(4-isoquinolyl)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) 3.43 6.42 -5.61 2 2 0 39 220.275 1 ↓
Lo Low (pH 4.5-6) 3.43 6.88 -33.34 3 2 1 40 221.283 1 ↓

Analogs

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Popular Name: (1S)-1-[4-(4-isoquinolyl)phenyl]ethanamine (1S)-1-[4-(4-isoquinolyl)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) 1.86 7.16 -49.07 3 2 1 41 249.337 2 ↓
Hi High (pH 8-9.5) 1.86 6.83 -5.86 2 2 0 39 248.329 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[4-(4-isoquinolyl)phenyl]ethanamine (1R)-1-[4-(4-isoquinolyl)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) 1.86 7.15 -48.65 3 2 1 41 249.337 2 ↓
Hi High (pH 8-9.5) 1.86 6.83 -6.37 2 2 0 39 248.329 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-fluoro-5-(4-isoquinolyl)phenyl]methanamine [2-fluoro-5-(4-isoquinolyl)pheny…

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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) 3.27 6.48 -45.6 3 2 1 41 253.3 2 ↓
Hi High (pH 8-9.5) 3.27 6.07 -6.01 2 2 0 39 252.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-5-(4-isoquinolyl)aniline 2-chloro-5-(4-isoquinolyl)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) 4.08 6.87 -5.78 2 2 0 39 254.72 1 ↓
Lo Low (pH 4.5-6) 4.08 7.33 -35.76 3 2 1 40 255.728 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isoquinolyl)-2-methyl-aniline 5-(4-isoquinolyl)-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) 3.85 7.04 -6.83 2 2 0 39 234.302 1 ↓
Lo Low (pH 4.5-6) 3.85 7.5 -33.33 3 2 1 40 235.31 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-isoquinolyl)aniline 4-(4-isoquinolyl)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) 3.07 6.27 -6.68 2 2 0 39 220.275 1 ↓
Lo Low (pH 4.5-6) 3.07 6.73 -32.59 3 2 1 40 221.283 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-isoquinolyl)-3-methyl-aniline 4-(4-isoquinolyl)-3-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) 3.44 6.73 -6.38 2 2 0 39 234.302 1 ↓
Lo Low (pH 4.5-6) 3.44 7.19 -32.8 3 2 1 40 235.31 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(4-isoquinolyl)phenyl]methanamine [3-(4-isoquinolyl)phenyl]methana…

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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) 3.15 6.43 -48.4 3 2 1 41 235.31 2 ↓
Hi High (pH 8-9.5) 3.15 6.03 -6.13 2 2 0 39 234.302 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isoquinolyl)-2-methoxy-aniline 5-(4-isoquinolyl)-2-methoxy-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) 3.46 5.69 -7.21 2 3 0 48 250.301 2 ↓
Lo Low (pH 4.5-6) 3.46 6.15 -34.92 3 3 1 49 251.309 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-isoquinolyl)-4-methyl-aniline 3-(4-isoquinolyl)-4-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) 3.44 6.73 -6.42 2 2 0 39 234.302 1 ↓
Lo Low (pH 4.5-6) 3.44 7.18 -33.41 3 2 1 40 235.31 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-(4-isoquinolyl)aniline 4-fluoro-2-(4-isoquinolyl)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) 3.57 6.49 -6.38 2 2 0 39 238.265 1 ↓
Lo Low (pH 4.5-6) 3.57 6.95 -35.74 3 2 1 40 239.273 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(4-isoquinolyl)phenyl]methanamine [4-(4-isoquinolyl)phenyl]methana…

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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) 3.17 6.43 -50.78 3 2 1 41 235.31 2 ↓
Hi High (pH 8-9.5) 3.17 6.03 -6.18 2 2 0 39 234.302 2 ↓

Analogs

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Popular Name: 1-[3-(4-isoquinolyl)phenyl]propan-1-one 1-[3-(4-isoquinolyl)phenyl]propa…

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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) 4.37 9.67 -12.06 0 2 0 30 261.324 3 ↓
Lo Low (pH 4.5-6) 4.37 10.13 -35.89 1 2 1 31 262.332 3 ↓

Analogs

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Popular Name: 1-[2-(4-isoquinolyl)phenyl]ethanone 1-[2-(4-isoquinolyl)phenyl]ethanone

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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) 3.84 8.74 -11.09 0 2 0 30 247.297 2 ↓
Lo Low (pH 4.5-6) 3.84 9.2 -31.98 1 2 1 31 248.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-isoquinolyl)phenyl]ethanone 1-[4-(4-isoquinolyl)phenyl]ethanone

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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) 3.89 8.88 -9.92 0 2 0 30 247.297 2 ↓
Lo Low (pH 4.5-6) 3.89 9.35 -42.12 1 2 1 31 248.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4-isoquinolyl)phenyl]propan-1-one 1-[4-(4-isoquinolyl)phenyl]propa…

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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) 4.39 9.67 -9.68 0 2 0 30 261.324 3 ↓
Lo Low (pH 4.5-6) 4.39 10.13 -42 1 2 1 31 262.332 3 ↓

Analogs

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Popular Name: 2-fluoro-4-(4-isoquinolyl)benzaldehyde 2-fluoro-4-(4-isoquinolyl)benzal…

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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) 3.87 8.21 -13.22 0 2 0 30 251.26 2 ↓
Lo Low (pH 4.5-6) 3.87 8.67 -43.42 1 2 1 31 252.268 2 ↓

Analogs

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Popular Name: 2-fluoro-5-(4-isoquinolyl)benzaldehyde 2-fluoro-5-(4-isoquinolyl)benzal…

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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) 3.87 8.2 -10.95 0 2 0 30 251.26 2 ↓
Lo Low (pH 4.5-6) 3.87 8.66 -47.06 1 2 1 31 252.268 2 ↓

Analogs

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Popular Name: 4-fluoro-3-(4-isoquinolyl)benzaldehyde 4-fluoro-3-(4-isoquinolyl)benzal…

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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) 3.87 8.25 -9.54 0 2 0 30 251.26 2 ↓
Lo Low (pH 4.5-6) 3.87 8.7 -42.33 1 2 1 31 252.268 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-isoquinolyl)-2-methoxy-benzaldehyde 5-(4-isoquinolyl)-2-methoxy-benz…

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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 7.51 -10.66 0 3 0 39 263.296 3 ↓
Lo Low (pH 4.5-6) 3.77 7.97 -36.39 1 3 1 40 264.304 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(4-isoquinolyl)phenyl]ethanone 1-[3-(4-isoquinolyl)phenyl]ethanone

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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) 3.87 8.81 -12.18 0 2 0 30 247.297 2 ↓
Lo Low (pH 4.5-6) 3.87 9.34 -35.99 1 2 1 31 248.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[4-(4-isoquinolyl)phenyl]-N-methyl-ethanamine (1S)-1-[4-(4-isoquinolyl)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) 4.11 8.93 -43.58 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 4.11 7.75 -5.42 1 2 0 25 262.356 3 ↓

Analogs

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Popular Name: (1R)-1-[4-(4-isoquinolyl)phenyl]-N-methyl-ethanamine (1R)-1-[4-(4-isoquinolyl)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) 4.11 8.93 -43.19 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 4.11 7.75 -6.12 1 2 0 25 262.356 3 ↓

Analogs

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Popular Name: N-[[4-(4-isoquinolyl)phenyl]methyl]propan-2-amine N-[[4-(4-isoquinolyl)phenyl]meth…

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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) 4.22 9.7 -42.95 2 2 1 29 277.391 4 ↓

Analogs

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Popular Name: (1S)-1-[2-(4-isoquinolyl)phenyl]-N-methyl-ethanamine (1S)-1-[2-(4-isoquinolyl)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) 4.06 8.76 -40.83 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 4.06 7.61 -5.46 1 2 0 25 262.356 3 ↓
Lo Low (pH 4.5-6) 4.06 9.22 -86.84 3 2 2 31 264.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(4-isoquinolyl)phenyl]-N-methyl-ethanamine (1R)-1-[2-(4-isoquinolyl)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) 4.06 8.73 -41.1 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 4.06 7.65 -5.47 1 2 0 25 262.356 3 ↓
Lo Low (pH 4.5-6) 4.06 9.17 -86.73 3 2 2 31 264.372 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-(4-isoquinolyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-(4-isoquinolyl)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) 4.08 8.94 -42.71 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 4.08 7.76 -5.43 1 2 0 25 262.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-(4-isoquinolyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-(4-isoquinolyl)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) 4.08 8.94 -42.65 2 2 1 29 263.364 3 ↓
Hi High (pH 8-9.5) 4.08 7.76 -6.06 1 2 0 25 262.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[2-fluoro-4-(4-isoquinolyl)phenyl]methyl]ethanamine N-[[2-fluoro-4-(4-isoquinolyl)ph…

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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) 4.02 9.19 -41.88 2 2 1 29 281.354 4 ↓
Hi High (pH 8-9.5) 4.02 7.81 -6.66 1 2 0 25 280.346 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[2-(4-isoquinolyl)phenyl]ethanamine (1S)-1-[2-(4-isoquinolyl)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) 1.81 6.99 -46.04 3 2 1 41 249.337 2 ↓
Hi High (pH 8-9.5) 1.81 6.72 -5.54 2 2 0 39 248.329 2 ↓
Lo Low (pH 4.5-6) 1.81 7.45 -91.92 4 2 2 42 250.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[2-(4-isoquinolyl)phenyl]ethanamine (1R)-1-[2-(4-isoquinolyl)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) 1.81 6.9 -46.49 3 2 1 41 249.337 2 ↓
Hi High (pH 8-9.5) 1.81 6.58 -5.79 2 2 0 39 248.329 2 ↓
Lo Low (pH 4.5-6) 1.81 7.35 -91.82 4 2 2 42 250.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-fluoro-4-(4-isoquinolyl)phenyl]methanamine [2-fluoro-4-(4-isoquinolyl)pheny…

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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) 3.27 6.47 -48.45 3 2 1 41 253.3 2 ↓
Hi High (pH 8-9.5) 3.27 6.07 -6.44 2 2 0 39 252.292 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-(4-isoquinolyl)phenyl]propan-1-amine (1S)-1-[3-(4-isoquinolyl)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) 2.34 7.99 -47.62 3 2 1 41 263.364 3 ↓
Hi High (pH 8-9.5) 2.34 7.67 -5.81 2 2 0 39 262.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-(4-isoquinolyl)phenyl]propan-1-amine (1R)-1-[3-(4-isoquinolyl)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) 2.34 7.98 -47.56 3 2 1 41 263.364 3 ↓
Hi High (pH 8-9.5) 2.34 7.64 -6.27 2 2 0 39 262.356 3 ↓

Parameters Provided:

ring.id = 332689
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 = 332689 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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