UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N,N-dimethyl-2-[methyl-[2-(1-oxo-2-isoquinolyl)ethylsulfonyl]amino]-acetamide N,N-dimethyl-2-[methyl-[2-(1-oxo…

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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) -0.23 -2.71 -28.76 0 7 0 79 351.428 6 ↓

Analogs

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Popular Name: 3-[(3-methylisoxazol-5-yl)methylamino]-2H-isoquinolin-1-one 3-[(3-methylisoxazol-5-yl)methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.04 5.12 -12.89 2 5 0 71 255.277 3 ↓

Analogs

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Popular Name: N-methyl-3-[(1-oxo-2H-isoquinolin-3-yl)amino]propanamide N-methyl-3-[(1-oxo-2H-isoquinoli…

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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) 1.07 2.65 -16.69 3 5 0 74 245.282 4 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-1-oxo-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-2H-isoquinoline-3-carboxamide N-[(3-fluorophenyl)methyl]-1-oxo…

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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) 3.31 9.1 -11.29 1 5 0 62 380.419 5 ↓
Hi High (pH 8-9.5) 3.76 8.92 -42 0 5 -1 65 379.411 5 ↓

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-1-oxo-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-2H-isoquinoline-3-carboxamide N-[(3-fluorophenyl)methyl]-1-oxo…

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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) 3.31 9.36 -13.31 1 5 0 62 380.419 5 ↓
Hi High (pH 8-9.5) 3.76 9.54 -44.18 0 5 -1 65 379.411 5 ↓

Analogs

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Popular Name: N-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-2-(1-oxo-2-isoquinolyl)acetamide N-[3-(4-methylpiperazin-1-yl)-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) 0.08 4.95 -27.23 1 7 0 75 356.426 5 ↓

Analogs

201479
201479
2601917
2601917

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Popular Name: N-(3-morpholinopropyl)-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-(3-morpholinopropyl)-3-[[2-(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) 0.09 3.56 -28.72 2 8 0 93 400.479 9 ↓

Analogs

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Popular Name: N-[3-(4-benzyl-1-piperidyl)-3-oxo-propyl]-2-(1-oxo-2-isoquinolyl)acetamide N-[3-(4-benzyl-1-piperidyl)-3-ox…

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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 11.67 -29.97 1 6 0 71 431.536 7 ↓

Analogs

201479
201479
2601917
2601917

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Popular Name: N-(2-morpholinoethyl)-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-(2-morpholinoethyl)-3-[[2-(1-o…

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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) -0.18 2.77 -33.29 2 8 0 93 386.452 8 ↓

Analogs

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Popular Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-[2-(3,4-dimethoxyphenyl)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) 1.39 7.29 -38.18 2 8 0 99 437.496 10 ↓

Analogs

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Popular Name: N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-propyl]-2-(1-oxo-2-isoquinolyl)acetamide N-[3-[4-(1,3-benzodioxol-5-ylmet…

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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) 1.37 7.31 -32.22 1 9 0 93 476.533 7 ↓
Mid Mid (pH 6-8) 1.37 9.53 -76.22 2 9 1 94 477.541 7 ↓
Mid Mid (pH 6-8) 1.55 6.97 -65.98 2 9 1 98 477.541 7 ↓

Analogs

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Popular Name: N-[3-(4-ethylpiperazin-1-yl)-3-oxo-propyl]-2-(1-oxo-2-isoquinolyl)acetamide N-[3-(4-ethylpiperazin-1-yl)-3-o…

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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) 0.46 5.75 -27.12 1 7 0 75 370.453 6 ↓

Analogs

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Popular Name: N-(4-chloro-2-methoxy-5-methyl-phenyl)-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-(4-chloro-2-methoxy-5-methyl-p…

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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 7.73 -26.58 2 7 0 89 427.888 7 ↓

Analogs

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Popular Name: N-[3-(4-methylpiperazin-1-yl)propyl]-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-[3-(4-methylpiperazin-1-yl)pro…

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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) 0.14 5.91 -65.23 3 8 1 88 414.53 9 ↓
Hi High (pH 8-9.5) 0.14 3.44 -32.21 2 8 0 87 413.522 9 ↓
Mid Mid (pH 6-8) 0.14 5.77 -68.26 3 8 1 88 414.53 9 ↓

Analogs

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Popular Name: N-[3-(4-ethylpiperazin-1-yl)propyl]-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-[3-(4-ethylpiperazin-1-yl)prop…

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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) 0.51 6.57 -63.94 3 8 1 88 428.557 10 ↓
Hi High (pH 8-9.5) 0.51 4.26 -31.95 2 8 0 87 427.549 10 ↓
Mid Mid (pH 6-8) 0.51 6.57 -68.42 3 8 1 88 428.557 10 ↓

Analogs

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Popular Name: N-[2-(3,4-diethoxyphenyl)ethyl]-3-[[2-(1-oxo-2-isoquinolyl)acetyl]amino]propanamide N-[2-(3,4-diethoxyphenyl)ethyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.15 9.12 -38.01 2 8 0 99 465.55 12 ↓

Analogs

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Popular Name: N-[3-(4-cyclohexylpiperazin-1-yl)-3-oxo-propyl]-2-(1-oxo-2-isoquinolyl)acetamide N-[3-(4-cyclohexylpiperazin-1-yl…

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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 8.16 -26.77 1 7 0 75 424.545 6 ↓

Analogs

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Popular Name: 2-acetonyl-6-isopropoxy-isoquinolin-1-one 2-acetonyl-6-isopropoxy-isoquino…

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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) 1.78 7.54 -16.08 0 4 0 48 259.305 4 ↓

Analogs

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Popular Name: 6-isopropoxy-2-[(1S)-1-methyl-2-oxo-propyl]isoquinolin-1-one 6-isopropoxy-2-[(1S)-1-methyl-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) 2.14 7.73 -11.26 0 4 0 48 273.332 4 ↓

Analogs

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Popular Name: 6-isopropoxy-2-[(1R)-1-methyl-2-oxo-propyl]isoquinolin-1-one 6-isopropoxy-2-[(1R)-1-methyl-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) 2.14 7.7 -10.74 0 4 0 48 273.332 4 ↓

Analogs

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Popular Name: 2-[2-(1H-indol-3-yl)-2-oxo-ethyl]-6-isopropoxy-isoquinolin-1-one 2-[2-(1H-indol-3-yl)-2-oxo-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) 3.53 10.57 -24.59 1 5 0 64 360.413 5 ↓

Analogs

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Popular Name: 6-isopropoxy-2-(3-oxobutyl)isoquinolin-1-one 6-isopropoxy-2-(3-oxobutyl)isoqu…

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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) 2.05 8.01 -13.51 0 4 0 48 273.332 5 ↓

Analogs

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Popular Name: 2-benzyl-6-methoxy-isoquinolin-1-one 2-benzyl-6-methoxy-isoquinolin-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) 3.09 8.82 -11.71 0 3 0 31 265.312 3 ↓

Analogs

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Popular Name: 2-butyl-6-methoxy-isoquinolin-1-one 2-butyl-6-methoxy-isoquinolin-1-one

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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) 2.93 7.36 -10.47 0 3 0 31 231.295 4 ↓

Analogs

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Popular Name: 2-isopropyl-6-methoxy-isoquinolin-1-one 2-isopropyl-6-methoxy-isoquinoli…

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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) 2.23 6.23 -10.22 0 3 0 31 217.268 2 ↓

Analogs

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Popular Name: 6-methoxy-2-methyl-isoquinolin-1-one 6-methoxy-2-methyl-isoquinolin-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) 1.49 4.88 -10.68 0 3 0 31 189.214 1 ↓

Analogs

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Popular Name: 3-(6-methoxy-1-oxo-2-isoquinolyl)pentane-2,4-dione 3-(6-methoxy-1-oxo-2-isoquinolyl…

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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) 0.57 5.96 -14.91 0 5 0 65 273.288 4 ↓
Hi High (pH 8-9.5) 1.33 6.35 -45.7 0 5 -1 71 272.28 3 ↓

Analogs

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Popular Name: 2-acetonyl-6-methoxy-isoquinolin-1-one 2-acetonyl-6-methoxy-isoquinolin…

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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) 1.04 6 -16.24 0 4 0 48 231.251 3 ↓

Analogs

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Popular Name: 6-methoxy-2-[(1S)-1-methyl-2-oxo-propyl]isoquinolin-1-one 6-methoxy-2-[(1S)-1-methyl-2-oxo…

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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) 1.40 6.16 -11.37 0 4 0 48 245.278 3 ↓

Analogs

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Popular Name: 6-methoxy-2-[(1R)-1-methyl-2-oxo-propyl]isoquinolin-1-one 6-methoxy-2-[(1R)-1-methyl-2-oxo…

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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) 1.40 6.16 -10.98 0 4 0 48 245.278 3 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-2-(6-methoxy-1-oxo-2-isoquinolyl)-N-methyl-acetamide N-(2-cyanoethyl)-2-(6-methoxy-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) 0.30 7.05 -21.11 0 6 0 75 299.33 5 ↓

Analogs

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Popular Name: 2-[2-(1H-indol-3-yl)-2-oxo-ethyl]-6-methoxy-isoquinolin-1-one 2-[2-(1H-indol-3-yl)-2-oxo-ethyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 9.01 -24.41 1 5 0 64 332.359 4 ↓

Analogs

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Popular Name: 6-methoxy-2-(3-oxobutyl)isoquinolin-1-one 6-methoxy-2-(3-oxobutyl)isoquino…

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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) 1.31 6.46 -13.48 0 4 0 48 245.278 4 ↓

Analogs

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Popular Name: N-(1-naphthyl)-2-(1-oxo-2-isoquinolyl)acetamide N-(1-naphthyl)-2-(1-oxo-2-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) 3.42 10.47 -19.01 1 4 0 51 328.371 3 ↓

Analogs

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Popular Name: 2-(1-oxo-2-isoquinolyl)acetamide 2-(1-oxo-2-isoquinolyl)acetamide

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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) 0.19 2.86 -17.96 2 4 0 65 202.213 2 ↓

Analogs

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Popular Name: 2-pentylisoquinolin-1-one 2-pentylisoquinolin-1-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.40 8.84 -10.61 0 2 0 22 215.296 4 ↓

Analogs

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Popular Name: 2-ethylisoquinolin-1-one 2-ethylisoquinolin-1-one

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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) 1.84 6.52 -10.85 0 2 0 22 173.215 1 ↓

Analogs

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Popular Name: 3-(1-oxo-2-isoquinolyl)pentane-2,4-dione 3-(1-oxo-2-isoquinolyl)pentane-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) 0.54 6.64 -15.05 0 4 0 56 243.262 3 ↓
Hi High (pH 8-9.5) 1.30 7.22 -47.75 0 4 -1 62 242.254 2 ↓

Analogs

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Popular Name: 2-acetonylisoquinolin-1-one 2-acetonylisoquinolin-1-one

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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) 1.01 6.7 -16.37 0 3 0 39 201.225 2 ↓

Analogs

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Popular Name: 2-[(1S)-1-methyl-2-oxo-propyl]isoquinolin-1-one 2-[(1S)-1-methyl-2-oxo-propyl]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) 1.37 6.85 -11.52 0 3 0 39 215.252 2 ↓

Analogs

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Popular Name: 2-[(1R)-1-methyl-2-oxo-propyl]isoquinolin-1-one 2-[(1R)-1-methyl-2-oxo-propyl]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) 1.37 6.85 -11.14 0 3 0 39 215.252 2 ↓

Analogs

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Popular Name: 2-[(3,5-dimethylisoxazol-4-yl)methyl]isoquinolin-1-one 2-[(3,5-dimethylisoxazol-4-yl)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) 1.91 7.78 -13.21 0 4 0 48 254.289 2 ↓

Analogs

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Popular Name: N-(2-cyanoethyl)-N-methyl-2-(1-oxo-2-isoquinolyl)acetamide N-(2-cyanoethyl)-N-methyl-2-(1-o…

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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) 0.27 7.75 -20.99 0 5 0 66 269.304 4 ↓

Analogs

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Popular Name: (2S)-2-(1-oxo-2-isoquinolyl)-2-phenyl-acetic (2S)-2-(1-oxo-2-isoquinolyl)-2-p…

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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) 2.29 9.56 -54.49 0 4 -1 62 278.287 3 ↓

Analogs

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Popular Name: (2R)-2-(1-oxo-2-isoquinolyl)-2-phenyl-acetic (2R)-2-(1-oxo-2-isoquinolyl)-2-p…

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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) 2.29 10.03 -56.46 0 4 -1 62 278.287 3 ↓

Analogs

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Popular Name: 2-(3-oxobutyl)isoquinolin-1-one 2-(3-oxobutyl)isoquinolin-1-one

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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) 1.28 7.16 -13.55 0 3 0 39 215.252 3 ↓

Analogs

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Popular Name: 3-[2-(2-hydroxyethoxy)ethylamino]-2H-isoquinolin-1-one 3-[2-(2-hydroxyethoxy)ethylamino…

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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) 0.95 1.31 -12.11 3 5 0 74 248.282 6 ↓

Analogs

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Popular Name: [2-[(benzylideneamino)-[3-(trifluoromethyl)phenyl]amino]-2-oxo-ethyl] [2-[(benzylideneamino)-[3-(trifl…

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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) 5.14 13.29 -14.76 1 7 0 92 493.441 8 ↓

Analogs

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Popular Name: N-[(1R)-1-(benzofuran-2-yl)ethyl]-1-oxo-N-propyl-2H-isoquinoline-3-carboxamide N-[(1R)-1-(benzofuran-2-yl)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) 4.79 10.26 -13.66 1 5 0 66 374.44 5 ↓
Hi High (pH 8-9.5) 5.25 10.37 -46.59 0 5 -1 69 373.432 5 ↓

Analogs

34224754
34224754
39121513
39121513
39276051
39276051

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Popular Name: 4-methyl-2H-isoquinolin-1-one 4-methyl-2H-isoquinolin-1-one

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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) 1.93 4.31 -10.51 1 2 0 33 159.188 0 ↓

Parameters Provided:

ring.id = 9934
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 = 9934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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