UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Popular Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1R)-2-(cyclopropanecarbonyl…

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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) 2.98 11.46 -55.28 0 5 -1 70 350.394 5 ↓

Analogs

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Popular Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1S)-2-(cyclopropanecarbonyl…

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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) 2.98 11.6 -57.88 0 5 -1 70 350.394 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1S)-2-(cyclopropanecar…

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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 12.24 -58.02 0 5 -1 70 364.421 5 ↓

Analogs

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Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1S)-2-(cyclopropanecar…

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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 12.2 -57.71 0 5 -1 70 364.421 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1R)-2-(cyclopropanecar…

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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 12.05 -55.54 0 5 -1 70 364.421 5 ↓

Analogs

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Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1R)-2-(cyclopropanecar…

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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 12.02 -56.5 0 5 -1 70 364.421 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2S)-2-[[(1S)-2-(cyclopropanecar…

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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 13.02 -68.28 0 5 -1 70 378.448 6 ↓

Analogs

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Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2R)-2-[[(1S)-2-(cyclopropanecar…

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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 13.03 -58.64 0 5 -1 70 378.448 6 ↓

Analogs

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2S)-2-[[(1R)-2-(cyclopropanecar…

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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 12.85 -61.11 0 5 -1 70 378.448 6 ↓

Analogs

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Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2R)-2-[[(1R)-2-(cyclopropanecar…

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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 12.86 -56.63 0 5 -1 70 378.448 6 ↓

Analogs

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1R)-2-(cyclopropanecar…

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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) 3.79 12.78 -55.65 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 3.79 12.86 -58.52 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1R)-2-(cyclopropanecar…

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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) 3.79 12.82 -57.15 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 3.79 12.88 -59.49 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.30 13.69 -68.56 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.30 13.71 -58.72 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2S)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.30 13.53 -61.67 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2R)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.30 13.53 -57.06 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1R)-2-(cyclopropanecarbonyl…

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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 12.13 -55.59 0 5 -1 70 364.421 5 ↓

Analogs

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Popular Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetic 2-[[(1S)-2-(cyclopropanecarbonyl…

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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 12.27 -58.24 0 5 -1 70 364.421 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1R)-2-(cyclopropanecar…

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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 12.77 -55.73 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2S)-2-[[(1S)-2-(cyclopropanecar…

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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 12.87 -58.76 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1R)-2-(cyclopropanecar…

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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 12.82 -57.31 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanoic (2R)-2-[[(1S)-2-(cyclopropanecar…

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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 12.87 -59.73 0 5 -1 70 378.448 5 ↓

Analogs

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.27 13.68 -68.62 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.27 13.7 -58.79 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2S)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.27 13.52 -54.3 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(m-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanoic (2R)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.27 13.52 -57.02 0 5 -1 70 392.475 6 ↓

Analogs

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Popular Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isobutyl-acetam 2-[[(1R)-2-(cyclopropanecarbonyl…

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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) 4.41 12.49 -19.65 1 5 0 59 420.553 7 ↓

Analogs

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Popular Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isobutyl-acetam 2-[[(1S)-2-(cyclopropanecarbonyl…

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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) 4.41 12.64 -22.33 1 5 0 59 420.553 7 ↓

Analogs

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Popular Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isopropyl-aceta 2-[[(1R)-2-(cyclopropanecarbonyl…

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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) 3.96 11.79 -20 1 5 0 59 406.526 6 ↓

Analogs

35859560
35859560
35859561
35859561

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Popular Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isopropyl-aceta 2-[[(1S)-2-(cyclopropanecarbonyl…

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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) 3.96 11.94 -22.75 1 5 0 59 406.526 6 ↓

Analogs

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Popular Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-acetamide 2-[[(1S)-2-(cyclopropanecarbonyl…

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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) 3.67 11.13 -22.69 1 5 0 59 392.499 6 ↓

Analogs

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Popular Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-acetamide 2-[[(1R)-2-(cyclopropanecarbonyl…

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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) 3.67 10.99 -19.99 1 5 0 59 392.499 6 ↓

Analogs

35859560
35859560
35859561
35859561

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Popular Name: 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-acetamid 2-[[(1S)-2-(cyclopropanecarbonyl…

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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 11.89 -22.62 1 5 0 59 406.526 7 ↓

Analogs

35859560
35859560
35859561
35859561

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propyl-acetamid 2-[[(1R)-2-(cyclopropanecarbonyl…

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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 11.75 -19.95 1 5 0 59 406.526 7 ↓

Analogs

35855100
35855100
35855102
35855102
35855104
35855104
35855106
35855106

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Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isobutyl-p (2S)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.78 13.16 -19.26 1 5 0 59 434.58 7 ↓

Analogs

35855100
35855100
35855102
35855102
35855104
35855104
35855106
35855106

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Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isobutyl-p (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.78 13.25 -22.2 1 5 0 59 434.58 7 ↓

Analogs

35855100
35855100
35855102
35855102
35855104
35855104
35855106
35855106

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isobutyl-p (2R)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.78 13.17 -19.87 1 5 0 59 434.58 7 ↓

Analogs

35855100
35855100
35855102
35855102
35855104
35855104
35855106
35855106

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isobutyl-p (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.78 13.22 -22.51 1 5 0 59 434.58 7 ↓

Analogs

35855108
35855108
35855111
35855111
35855114
35855114
35855117
35855117

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxy (2S)-2-[[(1R)-2-(cyclopropanecar…

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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) 3.64 10.74 -19.82 1 6 0 68 436.552 8 ↓

Analogs

35855108
35855108
35855111
35855111
35855114
35855114
35855117
35855117

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxy (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 3.64 10.82 -22.71 1 6 0 68 436.552 8 ↓

Analogs

35855108
35855108
35855111
35855111
35855114
35855114
35855117
35855117

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxy (2R)-2-[[(1R)-2-(cyclopropanecar…

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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) 3.64 10.74 -20.35 1 6 0 68 436.552 8 ↓

Analogs

35855108
35855108
35855111
35855111
35855114
35855114
35855117
35855117

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxy (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 3.64 10.78 -22.98 1 6 0 68 436.552 8 ↓

Analogs

35855147
35855147
35855150
35855150
35855153
35855153
35855156
35855156
35855185
35855185

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isopropyl- (2S)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.33 12.47 -19.71 1 5 0 59 420.553 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isopropyl- (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.33 12.56 -22.67 1 5 0 59 420.553 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isopropyl- (2R)-2-[[(1R)-2-(cyclopropanecar…

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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) 4.33 12.47 -20.38 1 5 0 59 420.553 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-isopropyl- (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.33 12.52 -22.99 1 5 0 59 420.553 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-prop (2R)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.03 11.71 -17.2 1 5 0 59 406.526 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-prop (2S)-2-[[(1S)-2-(cyclopropanecar…

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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) 4.03 11.75 -22.46 1 5 0 59 406.526 6 ↓

Parameters Provided:

ring.id = 55567
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 = 55567 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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