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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N5-methyl-N5-(o-tolylmethyl)isoquinoline-5,8-diamine N5-methyl-N5-(o-tolylmethyl)isoq…

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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) 3.34 9.31 -33.84 3 3 1 43 278.379 3 ↓
Mid Mid (pH 6-8) 3.34 8.84 -5.88 2 3 0 42 277.371 3 ↓

Analogs

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Popular Name: N5-[(2-fluorophenyl)methyl]-N5-methyl-isoquinoline-5,8-diamine N5-[(2-fluorophenyl)methyl]-N5-m…

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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) 3.05 7.84 -30.39 3 3 1 43 282.342 3 ↓
Mid Mid (pH 6-8) 3.05 7.37 -7.99 2 3 0 42 281.334 3 ↓

Analogs

53148661
53148661

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Popular Name: N5-[(4-fluorophenyl)methyl]-N5-methyl-isoquinoline-5,8-diamine N5-[(4-fluorophenyl)methyl]-N5-m…

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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) 3.10 8.17 -31.59 3 3 1 43 282.342 3 ↓
Mid Mid (pH 6-8) 3.10 7.7 -6.88 2 3 0 42 281.334 3 ↓

Analogs

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Popular Name: 2-bromo-4-[(5-isoquinolylamino)methyl]phenol 2-bromo-4-[(5-isoquinolylamino)m…

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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) 3.78 5.5 -7.89 2 3 0 45 329.197 3 ↓
Hi High (pH 8-9.5) 3.78 6.26 -41.13 1 3 -1 48 328.189 3 ↓
Mid Mid (pH 6-8) 3.78 5.97 -35.17 3 3 1 46 330.205 3 ↓

Analogs

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Popular Name: (2S)-2-[(8-amino-5-isoquinolyl)amino]-2-phenyl-ethanol (2S)-2-[(8-amino-5-isoquinolyl)a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 3.65 -32.83 5 4 1 72 280.351 4 ↓
Hi High (pH 8-9.5) 2.24 3.18 -7.98 4 4 0 71 279.343 4 ↓

Analogs

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Popular Name: (2R)-2-[(8-amino-5-isoquinolyl)amino]-2-phenyl-ethanol (2R)-2-[(8-amino-5-isoquinolyl)a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.24 3.65 -32.85 5 4 1 72 280.351 4 ↓
Hi High (pH 8-9.5) 2.24 3.18 -8 4 4 0 71 279.343 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-8-nitro-isoquinolin-5-amine N-[(1S)-1-(3-fluoro-4-methoxy-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) 3.88 8.36 -16.04 1 6 0 80 341.342 5 ↓

Analogs

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Popular Name: N-[(1R)-1-(3-fluoro-4-methoxy-phenyl)ethyl]-8-nitro-isoquinolin-5-amine N-[(1R)-1-(3-fluoro-4-methoxy-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) 3.88 8.36 -16.1 1 6 0 80 341.342 5 ↓

Analogs

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Popular Name: 2-bromo-6-[(5-isoquinolylamino)methyl]phenol 2-bromo-6-[(5-isoquinolylamino)m…

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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 5.55 -8.01 2 3 0 45 329.197 3 ↓
Hi High (pH 8-9.5) 3.75 6.31 -39.62 1 3 -1 48 328.189 3 ↓
Mid Mid (pH 6-8) 3.75 6.02 -33.3 3 3 1 46 330.205 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-iodophenyl)ethyl]isoquinolin-5-amine N-[(1S)-1-(4-iodophenyl)ethyl]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) 4.90 9.53 -6.13 1 2 0 25 374.225 3 ↓
Mid Mid (pH 6-8) 4.90 10 -33.79 2 2 1 26 375.233 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-iodophenyl)ethyl]isoquinolin-5-amine N-[(1R)-1-(4-iodophenyl)ethyl]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) 4.90 9.53 -6.12 1 2 0 25 374.225 3 ↓
Mid Mid (pH 6-8) 4.90 10 -33.75 2 2 1 26 375.233 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(m-tolyl)ethyl]isoquinolin-5-amine N-[(1R)-1-(m-tolyl)ethyl]isoquin…

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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) 4.24 9.09 -5.88 1 2 0 25 262.356 3 ↓
Mid Mid (pH 6-8) 4.24 9.56 -32.69 2 2 1 26 263.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(m-tolyl)ethyl]isoquinolin-5-amine N-[(1S)-1-(m-tolyl)ethyl]isoquin…

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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) 4.24 9.1 -5.89 1 2 0 25 262.356 3 ↓
Mid Mid (pH 6-8) 4.24 9.57 -32.73 2 2 1 26 263.364 3 ↓

Analogs

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Popular Name: N-[(1S)-1-(3-bromophenyl)propyl]isoquinolin-5-amine N-[(1S)-1-(3-bromophenyl)propyl]…

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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) 5.11 9.39 -6.05 1 2 0 25 341.252 4 ↓
Mid Mid (pH 6-8) 5.11 9.85 -34.13 2 2 1 26 342.26 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromophenyl)propyl]isoquinolin-5-amine N-[(1R)-1-(3-bromophenyl)propyl]…

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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) 5.11 10.03 -5.76 1 2 0 25 341.252 4 ↓
Mid Mid (pH 6-8) 5.11 10.49 -34.41 2 2 1 26 342.26 4 ↓

Analogs

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Popular Name: N-[(2,4,5-trimethylphenyl)methyl]isoquinolin-5-amine N-[(2,4,5-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) 4.46 9.42 -5.51 1 2 0 25 276.383 3 ↓
Mid Mid (pH 6-8) 4.46 9.89 -31.96 2 2 1 26 277.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,3,6-trichlorophenyl)methyl]isoquinolin-5-amine N-[(2,3,6-trichlorophenyl)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) 5.15 8.97 -6 1 2 0 25 337.637 3 ↓
Mid Mid (pH 6-8) 5.15 9.44 -32.03 2 2 1 26 338.645 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(2-chloro-4-fluoro-phenyl)ethyl]isoquinolin-5-amine N-[(1S)-1-(2-chloro-4-fluoro-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) 4.59 8.95 -6.35 1 2 0 25 300.764 3 ↓
Mid Mid (pH 6-8) 4.59 9.42 -35.74 2 2 1 26 301.772 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(2-chloro-4-fluoro-phenyl)ethyl]isoquinolin-5-amine N-[(1R)-1-(2-chloro-4-fluoro-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) 4.59 8.94 -6.28 1 2 0 25 300.764 3 ↓
Mid Mid (pH 6-8) 4.59 9.41 -35.8 2 2 1 26 301.772 3 ↓

Analogs

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Popular Name: N-[(3,4-dimethylphenyl)methyl]isoquinolin-5-amine N-[(3,4-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) 4.08 8.91 -5.65 1 2 0 25 262.356 3 ↓
Mid Mid (pH 6-8) 4.08 9.38 -31.91 2 2 1 26 263.364 3 ↓

Analogs

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Popular Name: N-[(4-methoxy-3-methyl-phenyl)methyl]isoquinolin-5-amine N-[(4-methoxy-3-methyl-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) 3.69 7.74 -7.02 1 3 0 34 278.355 4 ↓
Mid Mid (pH 6-8) 3.69 8.2 -33.6 2 3 1 35 279.363 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-bromo-4-fluoro-phenyl)ethyl]isoquinolin-5-amine N-[(1S)-1-(3-bromo-4-fluoro-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) 4.72 9.09 -7.65 1 2 0 25 345.215 3 ↓
Mid Mid (pH 6-8) 4.72 9.56 -36.66 2 2 1 26 346.223 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-bromo-4-fluoro-phenyl)ethyl]isoquinolin-5-amine N-[(1R)-1-(3-bromo-4-fluoro-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) 4.72 9.09 -7.66 1 2 0 25 345.215 3 ↓
Mid Mid (pH 6-8) 4.72 9.55 -36.66 2 2 1 26 346.223 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-methyl-1-phenyl-propyl]isoquinolin-5-amine N-[(1S)-2-methyl-1-phenyl-propyl…

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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) 4.56 9.55 -5.4 1 2 0 25 276.383 4 ↓
Mid Mid (pH 6-8) 4.56 10.43 -32.85 2 2 1 26 277.391 4 ↓

Analogs

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Popular Name: N-[(1R)-2-methyl-1-phenyl-propyl]isoquinolin-5-amine N-[(1R)-2-methyl-1-phenyl-propyl…

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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) 4.56 9.91 -5.43 1 2 0 25 276.383 4 ↓
Mid Mid (pH 6-8) 4.56 10.35 -32.88 2 2 1 26 277.391 4 ↓

Analogs

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Popular Name: 3-[(1S)-1-(5-isoquinolylamino)ethyl]benzonitrile 3-[(1S)-1-(5-isoquinolylamino)et…

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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 8.81 -9.55 1 3 0 49 273.339 3 ↓
Mid Mid (pH 6-8) 3.55 9.28 -38.58 2 3 1 50 274.347 3 ↓

Analogs

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Popular Name: 3-[(1R)-1-(5-isoquinolylamino)ethyl]benzonitrile 3-[(1R)-1-(5-isoquinolylamino)et…

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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 8.81 -9.57 1 3 0 49 273.339 3 ↓
Mid Mid (pH 6-8) 3.55 9.28 -38.58 2 3 1 50 274.347 3 ↓

Analogs

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Popular Name: 4-[(5-isoquinolylamino)methyl]benzamide 4-[(5-isoquinolylamino)methyl]be…

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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) 2.08 4.47 -12.59 3 4 0 68 277.327 4 ↓
Mid Mid (pH 6-8) 2.08 4.94 -39.93 4 4 1 69 278.335 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(2,4-dibromophenyl)ethyl]isoquinolin-5-amine N-[(1S)-1-(2,4-dibromophenyl)eth…

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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) 5.36 9.58 -5.85 1 2 0 25 406.121 3 ↓
Mid Mid (pH 6-8) 5.36 10.04 -35.12 2 2 1 26 407.129 3 ↓

Analogs

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Popular Name: N-[(1R)-1-(2,4-dibromophenyl)ethyl]isoquinolin-5-amine N-[(1R)-1-(2,4-dibromophenyl)eth…

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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) 5.36 9.55 -5.79 1 2 0 25 406.121 3 ↓
Mid Mid (pH 6-8) 5.36 10.01 -35.19 2 2 1 26 407.129 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(3-chlorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(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) 3.91 7.33 -33.61 4 3 1 52 298.797 3 ↓
Mid Mid (pH 6-8) 3.91 6.86 -6.66 3 3 0 51 297.789 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(3-chlorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-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) 3.91 7.33 -33.58 4 3 1 52 298.797 3 ↓
Mid Mid (pH 6-8) 3.91 6.86 -6.64 3 3 0 51 297.789 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(4-chlorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(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) 3.93 7.34 -33.33 4 3 1 52 298.797 3 ↓
Mid Mid (pH 6-8) 3.93 6.87 -6.81 3 3 0 51 297.789 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(4-chlorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-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) 3.93 7.34 -33.34 4 3 1 52 298.797 3 ↓
Mid Mid (pH 6-8) 3.93 6.87 -6.77 3 3 0 51 297.789 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(4-bromophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1S)-1-(4-bromophenyl)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) 4.06 7.44 -33.3 4 3 1 52 343.248 3 ↓
Mid Mid (pH 6-8) 4.06 6.98 -6.7 3 3 0 51 342.24 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(4-bromophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-1-(4-bromophenyl)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) 4.06 7.44 -33.28 4 3 1 52 343.248 3 ↓
Mid Mid (pH 6-8) 4.06 6.97 -6.72 3 3 0 51 342.24 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(o-tolyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-1-(o-tolyl)ethyl]isoqui…

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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 7.31 -32.55 4 3 1 52 278.379 3 ↓
Hi High (pH 8-9.5) 3.65 6.84 -6.67 3 3 0 51 277.371 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(o-tolyl)ethyl]isoquinoline-5,8-diamine N5-[(1S)-1-(o-tolyl)ethyl]isoqui…

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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 7.39 -32.52 4 3 1 52 278.379 3 ↓
Hi High (pH 8-9.5) 3.65 6.92 -6.68 3 3 0 51 277.371 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(2-fluorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1S)-1-(2-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) 3.37 6.89 -34.45 4 3 1 52 282.342 3 ↓
Hi High (pH 8-9.5) 3.37 6.43 -7.3 3 3 0 51 281.334 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(2-fluorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-1-(2-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) 3.37 6.9 -34.46 4 3 1 52 282.342 3 ↓
Hi High (pH 8-9.5) 3.37 6.43 -7.27 3 3 0 51 281.334 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(3-fluorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1S)-1-(3-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) 3.39 6.89 -34.54 4 3 1 52 282.342 3 ↓
Mid Mid (pH 6-8) 3.39 6.42 -7.27 3 3 0 51 281.334 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(3-fluorophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-1-(3-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) 3.39 6.89 -34.48 4 3 1 52 282.342 3 ↓
Mid Mid (pH 6-8) 3.39 6.42 -7.25 3 3 0 51 281.334 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(p-tolyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-1-(p-tolyl)ethyl]isoqui…

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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) 3.70 7.49 -32.05 4 3 1 52 278.379 3 ↓
Hi High (pH 8-9.5) 3.70 7.03 -6.37 3 3 0 51 277.371 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(p-tolyl)ethyl]isoquinoline-5,8-diamine N5-[(1S)-1-(p-tolyl)ethyl]isoqui…

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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) 3.70 7.5 -32.07 4 3 1 52 278.379 3 ↓
Hi High (pH 8-9.5) 3.70 7.03 -6.38 3 3 0 51 277.371 3 ↓

Analogs

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Popular Name: N5-[(1S)-1-(3-bromophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1S)-1-(3-bromophenyl)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) 4.04 7.43 -33.63 4 3 1 52 343.248 3 ↓
Mid Mid (pH 6-8) 4.04 6.97 -6.66 3 3 0 51 342.24 3 ↓

Analogs

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Popular Name: N5-[(1R)-1-(3-bromophenyl)ethyl]isoquinoline-5,8-diamine N5-[(1R)-1-(3-bromophenyl)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) 4.04 7.43 -33.6 4 3 1 52 343.248 3 ↓
Mid Mid (pH 6-8) 4.04 6.96 -6.61 3 3 0 51 342.24 3 ↓

Analogs

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Popular Name: N5-[(3,4-difluorophenyl)methyl]isoquinoline-5,8-diamine N5-[(3,4-difluorophenyl)methyl]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) 2.95 6.21 -35.7 4 3 1 52 286.305 3 ↓
Hi High (pH 8-9.5) 2.95 5.74 -8.98 3 3 0 51 285.297 3 ↓

Parameters Provided:

ring.id = 64109
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 = 64109 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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