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

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(morpholine-4-carbonyl)benzofuran-3-yl]acetamide 2-[(1S)-2-acetyl-1H-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) 2.15 10.41 -15.2 1 8 0 92 459.502 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(morpholine-4-carbonyl)benzofuran-3-yl]acetamide 2-[(1R)-2-acetyl-1H-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) 2.15 10.54 -15.63 1 8 0 92 459.502 4 ↓

Analogs

25058373
25058373

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-phenylcyclobutyl)acetamide 2-[(1S)-2-acetyl-1H-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) 3.01 12.38 -14.72 1 4 0 49 360.457 4 ↓

Analogs

25058373
25058373

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-phenylcyclobutyl)acetamide 2-[(1R)-2-acetyl-1H-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) 3.01 12.34 -14.71 1 4 0 49 360.457 4 ↓

Analogs

12536120
12536120

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-methyl-3-(m-tolylsulfamoyl)phenyl]acetamide 2-[(1S)-2-acetyl-1H-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) 3.95 11.52 -19 2 7 0 96 489.597 6 ↓
Hi High (pH 8-9.5) 3.95 11.61 -51.12 1 7 -1 98 488.589 6 ↓

Analogs

12536119
12536119

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-methyl-3-(m-tolylsulfamoyl)phenyl]acetamide 2-[(1R)-2-acetyl-1H-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) 3.95 11.66 -19.17 2 7 0 96 489.597 6 ↓
Hi High (pH 8-9.5) 3.95 11.75 -51.69 1 7 -1 98 488.589 6 ↓

Analogs

12537811
12537811

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-2-pyridyl)acetamide 2-[(1S)-2-acetyl-1H-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) 1.53 10.55 -19.28 1 5 0 62 321.38 3 ↓
Lo Low (pH 4.5-6) 1.53 10.24 -32.2 2 5 1 64 322.388 3 ↓

Analogs

12537808
12537808

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(6-methyl-2-pyridyl)acetamide 2-[(1R)-2-acetyl-1H-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) 1.53 10.48 -19.3 1 5 0 62 321.38 3 ↓
Lo Low (pH 4.5-6) 1.53 10.17 -32.15 2 5 1 64 322.388 3 ↓

Analogs

12538887
12538887

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-2-pyridyl)acetamide 2-[(1S)-2-acetyl-1H-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) 1.88 10.55 -18.77 1 5 0 62 321.38 3 ↓
Lo Low (pH 4.5-6) 1.88 10.22 -31.56 2 5 1 64 322.388 3 ↓

Analogs

12538884
12538884

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-2-pyridyl)acetamide 2-[(1R)-2-acetyl-1H-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) 1.88 10.62 -18.73 1 5 0 62 321.38 3 ↓
Lo Low (pH 4.5-6) 1.88 10.29 -31.64 2 5 1 64 322.388 3 ↓

Analogs

12855145
12855145

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(5-methyl-2-furyl)thiazol-2-yl]acetamide 2-[(1S)-2-acetyl-1H-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) 2.47 11.16 -16.54 1 6 0 75 393.468 4 ↓

Analogs

12855140
12855140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(5-methyl-2-furyl)thiazol-2-yl]acetamide 2-[(1R)-2-acetyl-1H-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) 2.47 11.17 -16.54 1 6 0 75 393.468 4 ↓

Analogs

13009379
13009379

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-morpholino-ethanone 2-[(1S)-2-acetyl-1H-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) 0.77 8.13 -14.95 0 5 0 50 300.358 2 ↓

Analogs

13009377
13009377

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-morpholino-ethanone 2-[(1R)-2-acetyl-1H-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) 0.77 8.1 -15.25 0 5 0 50 300.358 2 ↓

Analogs

13012894
13012894

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-cyclopentyl-acetamide 2-[(1S)-2-acetyl-1H-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) 2.08 9.52 -14.4 1 4 0 49 298.386 3 ↓

Analogs

13012893
13012893

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-cyclopentyl-acetamide 2-[(1R)-2-acetyl-1H-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) 2.08 9.55 -14.23 1 4 0 49 298.386 3 ↓

Analogs

36874449
36874449
32781080
32781080
32781082
32781082

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-piperidyl)ethanone 2-[(1S)-2-acetyl-1H-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) 1.83 10.57 -14.66 0 4 0 41 298.386 2 ↓

Analogs

32781080
32781080
32781082
32781082
36874448
36874448

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(1-piperidyl)ethanone 2-[(1R)-2-acetyl-1H-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) 1.83 10.59 -14.46 0 4 0 41 298.386 2 ↓

Analogs

36874451
36874451

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-(azepan-1-yl)ethanone 2-[(1S)-2-acetyl-1H-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) 2.34 11.55 -14.12 0 4 0 41 312.413 2 ↓

Analogs

36874450
36874450

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(azepan-1-yl)ethanone 2-[(1R)-2-acetyl-1H-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) 2.34 11.56 -14.53 0 4 0 41 312.413 2 ↓

Analogs

36874454
36874454

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide 2-[(1S)-2-acetyl-1H-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) 0.67 6.46 -15.3 1 5 0 59 288.347 5 ↓

Analogs

36874453
36874453

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methoxyethyl)acetamide 2-[(1R)-2-acetyl-1H-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) 0.67 6.48 -14.49 1 5 0 59 288.347 5 ↓

Analogs

36874459
36874459
36874491
36874491
36874492
36874492
36698021
36698021
36698022
36698022

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-benzyl-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 2.32 12.46 -14.91 0 4 0 41 334.419 4 ↓

Analogs

36874491
36874491
36874492
36874492
36698021
36698021
36698022
36698022
36874458
36874458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-benzyl-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 2.32 12.49 -15.76 0 4 0 41 334.419 4 ↓

Analogs

36874466
36874466

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methoxypropyl)acetamide 2-[(1S)-2-acetyl-1H-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) 0.94 7.27 -14.85 1 5 0 59 302.374 6 ↓

Analogs

36874465
36874465

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methoxypropyl)acetamide 2-[(1R)-2-acetyl-1H-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) 0.94 7.28 -14.86 1 5 0 59 302.374 6 ↓

Analogs

36874473
36874473

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-ethoxypropyl)acetamide 2-[(1R)-2-acetyl-1H-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) 1.31 8.16 -14.67 1 5 0 59 316.401 7 ↓

Analogs

36874472
36874472

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-ethoxypropyl)acetamide 2-[(1S)-2-acetyl-1H-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) 1.31 8.16 -14.66 1 5 0 59 316.401 7 ↓

Analogs

36874486
36874486

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2-bromophenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 3.09 13.71 -16.25 0 4 0 41 413.315 4 ↓

Analogs

36874485
36874485

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2-bromophenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 3.09 13.72 -15.75 0 4 0 41 413.315 4 ↓

Analogs

36874490
36874490
12850891
12850891
12850896
12850896

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 2.36 11.76 -14.97 0 5 0 50 364.445 5 ↓

Analogs

36874489
36874489
12850891
12850891
12850896
12850896

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(3-methoxyphenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 2.36 11.79 -15.61 0 5 0 50 364.445 5 ↓

Analogs

36874492
36874492
36698021
36698021
36698022
36698022
36874458
36874458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-(o-tolylmethyl)acetamide 2-[(1R)-2-acetyl-1H-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) 2.73 13.6 -15.24 0 4 0 41 348.446 4 ↓

Analogs

36698021
36698021
36698022
36698022
36874458
36874458

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-(o-tolylmethyl)acetamide 2-[(1S)-2-acetyl-1H-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) 2.73 13.6 -15.88 0 4 0 41 348.446 4 ↓

Analogs

36874494
36874494
14246406
14246406
14246407
14246407

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethylphenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 3.24 13.88 -14.67 0 4 0 41 362.473 5 ↓

Analogs

36874493
36874493
14246406
14246406
14246407
14246407

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-ethylphenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 3.24 13.88 -15.83 0 4 0 41 362.473 5 ↓

Analogs

36874497
36874497

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(5-bromo-2-methoxy-phenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 3.12 12.66 -14.84 0 5 0 50 443.341 5 ↓

Analogs

36874496
36874496

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(5-bromo-2-methoxy-phenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 3.12 12.67 -16.02 0 5 0 50 443.341 5 ↓

Analogs

36874520
36874520
37117684
37117684
37117685
37117685

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 2.37 11.27 -15.17 0 6 0 59 394.471 6 ↓

Analogs

36874519
36874519

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 2.37 11.3 -15.67 0 6 0 59 394.471 6 ↓

Analogs

36874525
36874525

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-allyloxyphenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 3.03 13.33 -15.81 0 5 0 50 390.483 7 ↓

Analogs

36874524
36874524

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(4-allyloxyphenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 3.03 13.35 -17.53 0 5 0 50 390.483 7 ↓

Analogs

36874528
36874528

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,3-dichlorophenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 3.58 14.02 -17.09 0 4 0 41 403.309 4 ↓

Analogs

36874527
36874527

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2,3-dichlorophenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 3.58 14.05 -16.1 0 4 0 41 403.309 4 ↓

Analogs

36874532
36874532
37117688
37117688
37117689
37117689
12858929
12858929
12858938
12858938

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-acetamide 2-[(1S)-2-acetyl-1H-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) 2.44 12.43 -13.54 0 4 0 41 352.409 4 ↓

Analogs

37117688
37117688
37117689
37117689
36874531
36874531
12858929
12858929
12858938
12858938

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methyl-acetamide 2-[(1R)-2-acetyl-1H-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) 2.44 12.44 -13.53 0 4 0 41 352.409 4 ↓

Analogs

36874536
36874536

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Popular Name: 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide 2-[(1S)-2-acetyl-1H-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) 2.76 13.55 -15.58 0 4 0 41 380.513 5 ↓

Analogs

36874535
36874535

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide 2-[(1R)-2-acetyl-1H-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) 2.76 13.56 -17.3 0 4 0 41 380.513 5 ↓

Analogs

36874547
36874547
36874548
36874548
36874549
36874549

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Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide 2-[(1R)-2-acetyl-1H-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) 3.51 12.3 -15.82 1 4 0 49 402.416 5 ↓

Analogs

36874548
36874548
36874549
36874549
36874546
36874546

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide 2-[(1R)-2-acetyl-1H-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) 3.51 12.3 -16.52 1 4 0 49 402.416 5 ↓

Parameters Provided:

ring.id = 37372
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 = 37372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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