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

39510335
39510335

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[[1-(2-pyridylmethyl)-4-piperidyl]oxy]phenyl]-BLAHyl-methanone [4-[[1-(2-pyridylmethyl)-4-piper…

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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) 3.28 -0.5 -44.97 1 5 1 47 446.615 5 ↓
Lo Low (pH 4.5-6) 3.28 -0.44 -116.85 2 5 2 48 447.623 5 ↓

Analogs

11840641
11840641

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Popular Name: (3S)-1-methyl-3-(2-oxo-2-BLAHyl-ethyl)-3-(4-phenylphenyl)pyrrolidine-2,5-dione (3S)-1-methyl-3-(2-oxo-2-BLAHyl-…

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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) 4.60 1.51 -16.46 0 5 0 58 456.586 4 ↓

Analogs

11840639
11840639

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Popular Name: (3R)-1-methyl-3-(2-oxo-2-BLAHyl-ethyl)-3-(4-phenylphenyl)pyrrolidine-2,5-dione (3R)-1-methyl-3-(2-oxo-2-BLAHyl-…

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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) 4.60 1.51 -16.05 0 5 0 58 456.586 4 ↓

Analogs

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Popular Name: 1-[3-[[3-(BLAHcarbonyl)isoxazol-5-yl]methoxy]phenyl]ethanone 1-[3-[[3-(BLAHcarbonyl)isoxazol-…

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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) 4.26 10.14 -15.23 0 6 0 73 394.471 5 ↓

Analogs

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Popular Name: (5-phenyl-1,2,4-triazin-3-yl)BLAH (5-phenyl-1,2,4-triazin-3-yl)BLAH

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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 11.82 -7.5 0 4 0 42 306.413 2 ↓

Analogs

12034332
12034332

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Popular Name: [(5R)-3-[(4-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]-BLAHyl-methanone [(5R)-3-[(4-fluorophenyl)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) 4.05 1.24 -19.72 0 4 0 42 356.441 3 ↓

Analogs

12034331
12034331

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Popular Name: [(5S)-3-[(4-fluorophenyl)methyl]-4,5-dihydroisoxazol-5-yl]-BLAHyl-methanone [(5S)-3-[(4-fluorophenyl)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) 4.05 1.31 -18.65 0 4 0 42 356.441 3 ↓

Analogs

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Popular Name: N-(3-imidazol-1-ylpropyl)BLAHcarboxamide N-(3-imidazol-1-ylpropyl)BLAHcar…

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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) 2.90 9.72 -39.41 2 5 1 51 303.43 4 ↓
Mid Mid (pH 6-8) 2.90 9.21 -12.26 1 5 0 50 302.422 4 ↓

Analogs

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Popular Name: methyl 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) 3.58 8.51 -9.22 1 6 0 72 346.427 4 ↓

Analogs

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Popular Name: 1-tert-butyl-6-BLAHyl-5H-pyrazolo[3,4-d]pyrimidin-4-one 1-tert-butyl-6-BLAHyl-5H-pyrazol…

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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 10.95 -9.67 1 6 0 67 341.459 2 ↓

Analogs

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Popular Name: [5-[(2-chloro-4-fluoro-phenoxy)methyl]isoxazol-3-yl]-BLAHyl-methanone [5-[(2-chloro-4-fluoro-phenoxy)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) 5.16 10.36 -9.88 0 5 0 56 404.869 4 ↓

Analogs

12439563
12439563

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Popular Name: [5-[(2,4-difluorophenoxy)methyl]isoxazol-3-yl]-BLAHyl-methanone [5-[(2,4-difluorophenoxy)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) 4.65 10.38 -11.59 0 5 0 56 388.414 4 ↓

Analogs

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Popular Name: [5-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-BLAHyl-methanone [5-[(3,4-dimethylphenoxy)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) 5.22 10.95 -8.18 0 5 0 56 380.488 4 ↓

Analogs

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Popular Name: 3-(4-oxo-4-BLAHyl-butyl)quinazolin-4-one 3-(4-oxo-4-BLAHyl-butyl)quinazol…

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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 11.62 -18.66 0 5 0 55 365.477 4 ↓

Analogs

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Popular Name: 3-[5-(BLAHylmethyl)-3-thienyl]prop-2-yn-1-ol 3-[5-(BLAHylmethyl)-3-thienyl]pr…

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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) 3.54 8.25 -38.81 2 2 1 25 302.463 2 ↓
Hi High (pH 8-9.5) 3.54 6.35 -6.54 1 2 0 23 301.455 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S)-3-(BLAHcarbonyl)-1-piperidyl]acetamide 2-[(3S)-3-(BLAHcarbonyl)-1-piper…

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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) 1.60 5.94 -39.87 3 5 1 68 320.457 3 ↓
Mid Mid (pH 6-8) 1.60 3.76 -10.22 2 5 0 67 319.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R)-3-(BLAHcarbonyl)-1-piperidyl]acetamide 2-[(3R)-3-(BLAHcarbonyl)-1-piper…

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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) 1.60 5.77 -39.19 3 5 1 68 320.457 3 ↓
Mid Mid (pH 6-8) 1.60 3.59 -10.52 2 5 0 67 319.449 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-BLAHyl-propan-1-one 1-(6,7-dihydro-4H-thieno[3,2-c]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) 3.63 11.01 -43.91 1 3 1 25 345.532 3 ↓

Analogs

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Popular Name: (6-chloro-3-pyridyl)methylBLAH (6-chloro-3-pyridyl)methylBLAH

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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) 3.92 8.98 -43.63 1 2 1 17 277.819 2 ↓
Hi High (pH 8-9.5) 3.92 7.18 -3.72 0 2 0 16 276.811 2 ↓

Analogs

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Popular Name: N-(6-oxo-1-propyl-3-pyridyl)BLAHcarboxamide N-(6-oxo-1-propyl-3-pyridyl)BLAH…

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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) 3.63 9 -15.55 1 5 0 54 329.444 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[benzyl(methyl)amino]methyl]isoxazol-3-yl]-BLAHyl-methanone [5-[[benzyl(methyl)amino]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) 3.94 12.01 -46.32 1 5 1 51 380.512 5 ↓
Mid Mid (pH 6-8) 3.94 9.69 -7.53 0 5 0 50 379.504 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-BLAHyl-methanone [5-[(2-methoxyphenoxy)methyl]-1H…

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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) 3.90 8.99 -15.27 1 6 0 67 381.476 5 ↓

Analogs

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Popular Name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-BLAHyl-ethanone 2-[(3-amino-1H-1,2,4-triazol-5-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 7.17 -12.12 3 6 0 88 307.423 3 ↓

Analogs

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Popular Name: 1-[4-[[3-(BLAHcarbonyl)isoxazol-5-yl]methoxy]-3-methoxy-phenyl]ethanone 1-[4-[[3-(BLAHcarbonyl)isoxazol-…

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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 10.12 -16.45 0 7 0 82 424.497 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(3S)-3-hydroxy-1-piperidyl]methyl]isoxazol-3-yl]-BLAHyl-methanone [5-[[(3S)-3-hydroxy-1-piperidyl]…

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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) 2.30 6.95 -41.65 2 6 1 71 360.478 3 ↓
Hi High (pH 8-9.5) 2.30 4.7 -7.01 1 6 0 70 359.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-[[(3R)-3-hydroxy-1-piperidyl]methyl]isoxazol-3-yl]-BLAHyl-methanone [5-[[(3R)-3-hydroxy-1-piperidyl]…

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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) 2.30 7.01 -41.77 2 6 1 71 360.478 3 ↓
Hi High (pH 8-9.5) 2.30 4.76 -7.05 1 6 0 70 359.47 3 ↓

Analogs

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Popular Name: 2-(2,2,3,3-tetrafluoropropoxy)-1-BLAHyl-ethanone 2-(2,2,3,3-tetrafluoropropoxy)-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) 3.26 8.53 -11.35 0 3 0 30 323.33 5 ↓

Analogs

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Popular Name: (4,5-dibromo-2-thienyl)-BLAHyl-methanone (4,5-dibromo-2-thienyl)-BLAHyl-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) 5.35 8.96 -6.46 0 2 0 20 419.182 1 ↓

Analogs

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Popular Name: 2-(1,3,4-thiadiazol-2-ylsulfanyl)-1-BLAHyl-ethanone 2-(1,3,4-thiadiazol-2-ylsulfanyl…

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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) 3.00 6.71 -9.24 0 4 0 46 309.46 3 ↓

Analogs

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Popular Name: thiadiazol-5-yl(BLAHyl)methanone thiadiazol-5-yl(BLAHyl)methanone

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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) 2.61 5.35 -6.91 0 4 0 46 263.366 1 ↓

Analogs

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Popular Name: (E)-3-thiazol-2-yl-1-BLAHyl-prop-2-en-1-one (E)-3-thiazol-2-yl-1-BLAHyl-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) 2.90 7.56 -6.75 0 3 0 33 288.416 2 ↓

Analogs

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Popular Name: (2S)-2-pyrazol-1-yl-1-BLAHyl-propan-1-one (2S)-2-pyrazol-1-yl-1-BLAHyl-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) 2.50 7.38 -12.53 0 4 0 38 273.38 2 ↓

Analogs

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Popular Name: (2R)-2-pyrazol-1-yl-1-BLAHyl-propan-1-one (2R)-2-pyrazol-1-yl-1-BLAHyl-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) 2.50 7.46 -10.56 0 4 0 38 273.38 2 ↓

Analogs

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Popular Name: thiadiazol-4-yl(BLAHyl)methanone thiadiazol-4-yl(BLAHyl)methanone

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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) 2.61 5.68 -6.3 0 4 0 46 263.366 1 ↓

Analogs

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Popular Name: 2-(4H-1,2,4-triazol-3-ylsulfanyl)-1-BLAHyl-ethanone 2-(4H-1,2,4-triazol-3-ylsulfanyl…

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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) 2.06 7.57 -8.21 1 5 0 62 292.408 3 ↓
Hi High (pH 8-9.5) 2.06 7.37 -41.12 0 5 -1 60 291.4 3 ↓

Analogs

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Popular Name: (2,4-dimethylthiazol-5-yl)-BLAHyl-methanone (2,4-dimethylthiazol-5-yl)-BLAHy…

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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) 2.88 7.23 -9 0 3 0 33 290.432 1 ↓

Analogs

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Popular Name: (2,5-dichloro-3-thienyl)-BLAHyl-methanone (2,5-dichloro-3-thienyl)-BLAHyl-…

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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) 4.50 8.96 -6.02 0 2 0 20 330.28 1 ↓

Analogs

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Popular Name: (3-methyl-2-furyl)-BLAHyl-methanone (3-methyl-2-furyl)-BLAHyl-methanone

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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 7.83 -7.44 0 3 0 33 259.349 1 ↓

Analogs

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Popular Name: 1-(BLAHcarbonyl)cyclopentanecarbonitrile 1-(BLAHcarbonyl)cyclopentanecarb…

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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) 3.33 8.34 -7.12 0 3 0 44 272.392 1 ↓

Analogs

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Popular Name: (4-chloro-1H-pyrrol-2-yl)-BLAHyl-methanone (4-chloro-1H-pyrrol-2-yl)-BLAHyl…

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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) 3.54 7.72 -9.55 1 3 0 36 278.783 1 ↓

Analogs

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Popular Name: (1-methylpyrazol-4-yl)-BLAHyl-methanone (1-methylpyrazol-4-yl)-BLAHyl-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) 1.68 6.53 -12.16 0 4 0 38 259.353 1 ↓

Analogs

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Popular Name: (E)-3-(3-thienyl)-1-BLAHyl-prop-2-en-1-one (E)-3-(3-thienyl)-1-BLAHyl-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) 3.82 9.28 -8.46 0 2 0 20 287.428 2 ↓

Analogs

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Popular Name: 3-thienyl(BLAHyl)methanone 3-thienyl(BLAHyl)methanone

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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) 2.89 7.78 -8.89 0 2 0 20 261.39 1 ↓

Analogs

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Popular Name: [(1S)-1-methyl-2-oxo-2-BLAHyl-ethyl]urea [(1S)-1-methyl-2-oxo-2-BLAHyl-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) 1.46 2.26 -9.25 3 5 0 75 265.357 2 ↓

Analogs

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Popular Name: [(1R)-1-methyl-2-oxo-2-BLAHyl-ethyl]urea [(1R)-1-methyl-2-oxo-2-BLAHyl-et…

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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) 1.46 2.33 -8.23 3 5 0 75 265.357 2 ↓

Analogs

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Popular Name: (5-bromo-2-thienyl)-BLAHyl-methanone (5-bromo-2-thienyl)-BLAHyl-metha…

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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) 4.61 8.36 -6.05 0 2 0 20 340.286 1 ↓

Analogs

4932020
4932020
33677097
33677097

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Popular Name: (5-methylpyrazin-2-yl)-BLAHyl-methanone (5-methylpyrazin-2-yl)-BLAHyl-me…

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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) 2.53 6.69 -8.13 0 4 0 46 271.364 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methyl-2-thienyl)-BLAHyl-methanone (3-methyl-2-thienyl)-BLAHyl-meth…

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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) 4.05 8.38 -7.37 0 2 0 20 275.417 1 ↓

Analogs

34986896
34986896

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Popular Name: (5-methyl-2-thienyl)-BLAHyl-methanone (5-methyl-2-thienyl)-BLAHyl-meth…

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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) 3.90 8.45 -8.41 0 2 0 20 275.417 1 ↓

Analogs

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Popular Name: (3-chlorophenyl)-BLAHyl-methanone (3-chlorophenyl)-BLAHyl-methanone

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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) 3.96 9.3 -8.46 0 2 0 20 289.806 1 ↓

Parameters Provided:

ring.id = 53512
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 = 53512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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