UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2-chlorobenzoyl)-fluoro-BLAHdione (2-chlorobenzoyl)-fluoro-BLAHdione

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 4.93 -42.03 0 5 -1 73 395.797 2 ↓
Lo Low (pH 4.5-6) 3.18 7.98 -16.14 1 5 0 66 396.805 2 ↓
Lo Low (pH 4.5-6) 3.18 7.47 -11.11 1 5 0 66 396.805 2 ↓

Analogs

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Popular Name: (2-chlorobenzoyl)-fluoro-BLAHdione (2-chlorobenzoyl)-fluoro-BLAHdione

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.37 5.27 -43.77 0 5 -1 73 395.797 2 ↓
Lo Low (pH 4.5-6) 3.18 7.48 -12.28 1 5 0 66 396.805 2 ↓
Lo Low (pH 4.5-6) 3.18 7.79 -14.57 1 5 0 66 396.805 2 ↓

Analogs

16038009
16038009

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Popular Name: (3-nitrobenzoyl)BLAHdione (3-nitrobenzoyl)BLAHdione

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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) 2.09 6.39 -53.32 0 8 -1 119 388.359 3 ↓

Analogs

16038032
16038032

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Popular Name: (4-methoxybenzoyl)BLAHdione (4-methoxybenzoyl)BLAHdione

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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) 2.21 4.54 -48.04 0 6 -1 82 373.388 3 ↓

Analogs

16038034
16038034

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Popular Name: (4-chlorobenzoyl)BLAHdione (4-chlorobenzoyl)BLAHdione

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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) 2.83 5.5 -42.87 0 5 -1 73 377.807 2 ↓

Analogs

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Popular Name: (3aS,6aR)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aS,6aR)-4-amino-3a,6a-dimethyl…

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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 -4.81 -19.59 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -3.7 -45.21 5 6 1 98 183.191 0 ↓

Analogs

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Popular Name: (3aR,6aR)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aR,6aR)-4-amino-3a,6a-dimethyl…

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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 -5.38 -15.19 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -4.26 -44.61 5 6 1 98 183.191 0 ↓

Analogs

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Popular Name: (3aS,6aS)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aS,6aS)-4-amino-3a,6a-dimethyl…

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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 -5.38 -15.19 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -4.26 -44.63 5 6 1 98 183.191 0 ↓

Analogs

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Popular Name: (3aR,6aS)-4-amino-3a,6a-dimethyl-1,3-dihydropyrrolo[3,4-d]imidazole-2,6-dione (3aR,6aS)-4-amino-3a,6a-dimethyl…

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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 -4.81 -19.6 4 6 0 97 182.183 0 ↓
Mid Mid (pH 6-8) -1.01 -3.7 -45.23 5 6 1 98 183.191 0 ↓

Analogs

18031060
18031060
18125323
18125323
33893513
33893513
33893515
33893515
33893524
33893524

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Popular Name: (3S,3aR,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3S,3aR,6aR)-2,3-diphenyl-3a,6a-…

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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) 2.27 3.18 -41.09 0 5 -1 65 293.302 2 ↓
Lo Low (pH 4.5-6) 2.09 4.96 -11.48 1 5 0 59 294.31 2 ↓

Analogs

18228670
18228670
33893485
33893485
33893487
33893487
33916774
33916774
33916775
33916775

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Popular Name: (3R,3aR,6aR)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-3-(4-methoxyphenyl)…

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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) 2.33 2.56 -39.85 0 6 -1 74 323.328 3 ↓
Ref Reference (pH 7) 2.33 2.48 -46.84 0 6 -1 74 323.328 3 ↓
Lo Low (pH 4.5-6) 2.15 5.11 -8.29 1 6 0 68 324.336 3 ↓

Analogs

18069117
18069117
33863531
33863531
33916774
33916774
33916775
33916775
33919677
33919677

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Popular Name: (3R,3aR,6aR)-3-(2,4-dimethoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-3-(2,4-dimethoxyphe…

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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) 2.31 1.87 -42.42 0 7 -1 83 353.354 4 ↓
Ref Reference (pH 7) 2.31 3 -45.09 0 7 -1 83 353.354 4 ↓
Lo Low (pH 4.5-6) 2.13 4.54 -7.92 1 7 0 77 354.362 4 ↓

Analogs

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Popular Name: (3S,3aS,6aR)-2-phenyl-3-(2-thienyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3S,3aS,6aR)-2-phenyl-3-(2-thien…

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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) 2.17 2.08 -41.11 0 5 -1 65 299.331 2 ↓

Analogs

18098732
18098732
18119831
18119831
33916766
33916766
33916767
33916767
4166078
4166078

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.95 3.78 -36.82 0 5 -1 65 327.747 2 ↓
Ref Reference (pH 7) 2.95 3.7 -42.19 0 5 -1 65 327.747 2 ↓

Analogs

18117899
18117899
33916774
33916774
33916775
33916775
33919677
33919677
33919678
33919678

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dio (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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 3.08 -36.99 0 6 -1 74 357.773 3 ↓

Analogs

17720289
17720289

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 2.91 4.5 -34.7 0 8 -1 111 372.744 3 ↓

Analogs

4301729
4301729

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Popular Name: (3R,3aR,6aR)-2-(4-chlorophenyl)-3-(2-furyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-(4-chlorophenyl)-…

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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) 2.21 1.87 -37.25 0 6 -1 78 317.708 2 ↓
Ref Reference (pH 7) 2.21 2.67 -48.03 0 6 -1 78 317.708 2 ↓

Analogs

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Popular Name: (1R,5S)-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic (1R,5S)-6,6-dimethyl-2,4-dioxo-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) -1.90 0.27 -211.77 0 7 -3 133 224.148 2 ↓
Mid Mid (pH 6-8) -2.08 2.02 -118.99 1 7 -2 126 225.156 2 ↓

Analogs

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Popular Name: dimethylBLAHdione dimethylBLAHdione

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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) 0.62 -1.28 -37.9 0 4 -1 62 192.194 0 ↓
Lo Low (pH 4.5-6) 0.44 0.4 -6.04 1 4 0 55 193.202 0 ↓

Analogs

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Popular Name: (3R)-3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione (3R)-3-(4-aminothieno[2,3-d]pyri…

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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) 1.11 -1.07 -49.8 2 6 -1 104 279.326 2 ↓
Lo Low (pH 4.5-6) 0.92 1.45 -15.11 3 6 0 98 280.334 2 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-1,3-dimethyl-6-phenyl-pyrazolo[3,4-b]pyridine-4-carb N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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) 0.90 4.26 -44.49 0 8 -1 104 402.434 4 ↓
Mid Mid (pH 6-8) 0.71 6.33 -15.11 1 8 0 97 403.442 4 ↓
Mid Mid (pH 6-8) 0.71 6.65 -15.44 1 8 0 97 403.442 4 ↓

Analogs

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Popular Name: N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-4-fluoro-benzamide N-[(3R)-2,5-dioxopyrrolidin-3-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) 0.18 0.65 -52.69 0 5 -1 73 263.248 3 ↓
Lo Low (pH 4.5-6) -0.01 3.21 -15.37 1 5 0 66 264.256 3 ↓
Lo Low (pH 4.5-6) -0.01 3.2 -14.23 1 5 0 66 264.256 3 ↓

Analogs

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Popular Name: (E)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-3-phenyl-prop-2-enamide (E)-N-[(3R)-2,5-dioxopyrrolidin-…

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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) 1.12 2.22 -56.79 0 5 -1 73 271.296 4 ↓
Mid Mid (pH 6-8) 0.94 4.77 -15.06 1 5 0 66 272.304 4 ↓
Mid Mid (pH 6-8) 0.94 4.77 -15.82 1 5 0 66 272.304 4 ↓

Analogs

8991418
8991418
8991419
8991419

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Popular Name: methyl-(thiophene-2-carbonyl)BLAHdione methyl-(thiophene-2-carbonyl)BLA…

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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) 2.56 4.57 -40.48 0 5 -1 73 363.418 2 ↓
Lo Low (pH 4.5-6) 2.37 7.02 -10.23 1 5 0 66 364.426 2 ↓

Analogs

8991418
8991418
8991419
8991419

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Popular Name: methyl-(thiophene-2-carbonyl)BLAHdione methyl-(thiophene-2-carbonyl)BLA…

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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) 2.56 4.4 -37.93 0 5 -1 73 363.418 2 ↓
Lo Low (pH 4.5-6) 2.37 6.69 -11.11 1 5 0 66 364.426 2 ↓

Analogs

8993355
8993355
8993356
8993356

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Popular Name: chloro-(thiophene-2-carbonyl)BLAHdione chloro-(thiophene-2-carbonyl)BLA…

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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) 3.15 4.45 -40.73 0 5 -1 73 383.836 2 ↓
Lo Low (pH 4.5-6) 2.96 6.96 -8.99 1 5 0 66 384.844 2 ↓

Analogs

4171762
4171762

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Popular Name: 7-(4-chlorophenyl)-8-(4-fluorophenyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 7-(4-chlorophenyl)-8-(4-fluoroph…

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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 3.77 -36.8 0 5 -1 65 345.737 2 ↓

Analogs

4171761
4171761

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Popular Name: 7-(4-chlorophenyl)-8-(4-fluorophenyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 7-(4-chlorophenyl)-8-(4-fluoroph…

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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 3.85 -34.64 0 5 -1 65 345.737 2 ↓

Analogs

33916766
33916766
33916767
33916767

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Popular Name: 8-(4-chlorophenyl)-7-(p-tolyl)-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione 8-(4-chlorophenyl)-7-(p-tolyl)-6…

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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 4.43 -38.94 0 5 -1 65 341.774 2 ↓
Lo Low (pH 4.5-6) 3.22 6 -10.99 1 5 0 59 342.782 2 ↓

Analogs

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Popular Name: (3R)-3-[(5-amino-4-isopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione (3R)-3-[(5-amino-4-isopropyl-1,2…

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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) -0.35 0.98 -50.84 2 7 -1 109 254.295 3 ↓
Lo Low (pH 4.5-6) -0.53 3.51 -17.89 3 7 0 103 255.303 3 ↓

Analogs

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Popular Name: 1-[(3R)-2,5-dioxopyrrolidin-3-yl]-4-methyl-piperidine-4-carboxylic 1-[(3R)-2,5-dioxopyrrolidin-3-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) -0.66 0.64 -70.06 1 6 -1 97 239.251 2 ↓
Hi High (pH 8-9.5) -0.66 -1.54 -95.1 0 6 -2 96 238.243 2 ↓
Hi High (pH 8-9.5) -0.85 3.17 -68.08 2 6 0 91 240.259 2 ↓

Analogs

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Popular Name: 1-[(3R)-2,5-dioxopyrrolidin-3-yl]-4-ethyl-piperidine-4-carboxylic 1-[(3R)-2,5-dioxopyrrolidin-3-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) -0.33 1.08 -55.51 1 6 -1 97 253.278 3 ↓
Hi High (pH 8-9.5) -0.33 -1.35 -108.74 0 6 -2 96 252.27 3 ↓
Hi High (pH 8-9.5) -0.51 3.65 -47.27 2 6 0 91 254.286 3 ↓

Analogs

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Popular Name: 1-[(3R)-2,5-dioxopyrrolidin-3-yl]-4-propyl-piperidine-4-carboxylic 1-[(3R)-2,5-dioxopyrrolidin-3-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) 0.23 1.84 -69.2 1 6 -1 97 267.305 4 ↓
Hi High (pH 8-9.5) 0.23 -0.58 -92.24 0 6 -2 96 266.297 4 ↓
Hi High (pH 8-9.5) 0.05 4.4 -67.83 2 6 0 91 268.313 4 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-piperidine-3-carboxylic (3S)-1-[(3R)-2,5-dioxopyrrolidin…

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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) -0.66 0.82 -72.8 1 6 -1 97 239.251 2 ↓
Hi High (pH 8-9.5) -0.85 1.53 -55.87 1 6 -1 90 239.251 2 ↓
Hi High (pH 8-9.5) -0.66 -0.99 -103.15 0 6 -2 96 238.243 2 ↓

Analogs

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Popular Name: (3R)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methyl-piperidine-3-carboxylic (3R)-1-[(3R)-2,5-dioxopyrrolidin…

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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) -0.66 0.8 -57.88 1 6 -1 97 239.251 2 ↓
Hi High (pH 8-9.5) -0.85 1.28 -53.71 1 6 -1 90 239.251 2 ↓
Hi High (pH 8-9.5) -0.66 -1.28 -100.37 0 6 -2 96 238.243 2 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-piperidine-3-carboxylic (3S)-1-[(3R)-2,5-dioxopyrrolidin…

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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) -0.33 1.31 -71.87 1 6 -1 97 253.278 3 ↓
Hi High (pH 8-9.5) -0.51 2.02 -55.04 1 6 -1 90 253.278 3 ↓
Hi High (pH 8-9.5) -0.33 -0.5 -103.15 0 6 -2 96 252.27 3 ↓

Analogs

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Popular Name: (3R)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-ethyl-piperidine-3-carboxylic (3R)-1-[(3R)-2,5-dioxopyrrolidin…

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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) -0.33 1.26 -56.57 1 6 -1 97 253.278 3 ↓
Hi High (pH 8-9.5) -0.51 1.74 -52.81 1 6 -1 90 253.278 3 ↓
Hi High (pH 8-9.5) -0.33 -0.82 -100.25 0 6 -2 96 252.27 3 ↓

Analogs

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Popular Name: (3S)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-propyl-piperidine-3-carboxylic (3S)-1-[(3R)-2,5-dioxopyrrolidin…

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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 2.06 -72.02 1 6 -1 97 267.305 4 ↓
Hi High (pH 8-9.5) 0.05 2.79 -55.67 1 6 -1 90 267.305 4 ↓
Hi High (pH 8-9.5) 0.23 0.25 -104.06 0 6 -2 96 266.297 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-propyl-piperidine-3-carboxylic (3R)-1-[(3R)-2,5-dioxopyrrolidin…

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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 2.03 -56.51 1 6 -1 97 267.305 4 ↓
Hi High (pH 8-9.5) 0.23 -0.05 -101.05 0 6 -2 96 266.297 4 ↓
Hi High (pH 8-9.5) 0.05 2.51 -53.43 1 6 -1 90 267.305 4 ↓

Analogs

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Popular Name: (5S)-2,2-dioxo-2$l^{6}-thia-7-azaspiro[4.4]nonane-6,8-dione (5S)-2,2-dioxo-2$l^{6}-thia-7-az…

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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) -1.34 -5.03 -44.06 0 5 -1 87 202.211 0 ↓
Lo Low (pH 4.5-6) -1.52 -2.48 -15.88 1 5 0 80 203.219 0 ↓

Analogs

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Popular Name: (5R)-2,2-dioxo-2$l^{6}-thia-7-azaspiro[4.4]nonane-6,8-dione (5R)-2,2-dioxo-2$l^{6}-thia-7-az…

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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) -1.34 -5.03 -49.31 0 5 -1 87 202.211 0 ↓
Lo Low (pH 4.5-6) -1.52 -2.49 -21.43 1 5 0 80 203.219 0 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-(p-tolyl)acetamide N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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 2.89 -56.47 0 5 -1 73 285.323 4 ↓
Mid Mid (pH 6-8) 0.83 5.41 -15.08 1 5 0 66 286.331 4 ↓
Mid Mid (pH 6-8) 0.83 5.45 -15.76 1 5 0 66 286.331 4 ↓

Analogs

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Popular Name: 2-(3-bromophenyl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-acetamide 2-(3-bromophenyl)-N-[(3R)-2,5-di…

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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) 1.36 2.28 -54.65 0 5 -1 73 338.181 4 ↓
Mid Mid (pH 6-8) 1.18 4.83 -16.32 1 5 0 66 339.189 4 ↓
Mid Mid (pH 6-8) 1.18 4.83 -16.31 1 5 0 66 339.189 4 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-(1H-indol-3-yl)propanamide N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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) 1.23 3.08 -57.06 1 6 -1 89 324.36 5 ↓
Mid Mid (pH 6-8) 1.05 5.56 -15.59 2 6 0 82 325.368 5 ↓
Mid Mid (pH 6-8) 1.05 5.64 -15.83 2 6 0 82 325.368 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-(2-methoxyethoxy)benzamide N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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 1.45 -51.18 0 7 -1 91 331.348 7 ↓
Lo Low (pH 4.5-6) -0.26 2.7 -11.02 1 7 0 85 332.356 7 ↓
Lo Low (pH 4.5-6) -0.26 3.12 -14.67 1 7 0 85 332.356 7 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-yl)-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-propanamide 3-(1,3-benzodioxol-5-yl)-N-[(3R)…

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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) 0.98 1.14 -56.15 0 7 -1 91 317.321 5 ↓
Mid Mid (pH 6-8) 0.80 3.69 -18.12 1 7 0 85 318.329 5 ↓
Mid Mid (pH 6-8) 0.80 3.68 -16.54 1 7 0 85 318.329 5 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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) 0.87 2.87 -42.6 0 5 -1 73 325.266 4 ↓
Lo Low (pH 4.5-6) 0.69 4.55 -10.77 1 5 0 66 326.274 4 ↓
Lo Low (pH 4.5-6) 0.69 4.71 -12.33 1 5 0 66 326.274 4 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-2-(3-methyl-2-oxo-benzimidazol-1-yl)acetamide N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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) -0.34 2.86 -67.13 0 8 -1 100 341.347 4 ↓
Lo Low (pH 4.5-6) -0.53 5.38 -23.97 1 8 0 93 342.355 4 ↓
Lo Low (pH 4.5-6) -0.53 5.47 -21.59 1 8 0 93 342.355 4 ↓

Analogs

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Popular Name: N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-2-methyl-quinoline-4-carboxamide N-[(3R)-2,5-dioxopyrrolidin-3-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) 0.69 1.7 -58.91 0 6 -1 86 310.333 3 ↓
Lo Low (pH 4.5-6) 0.50 4.24 -19.02 1 6 0 79 311.341 3 ↓
Lo Low (pH 4.5-6) 0.50 4.26 -16.74 1 6 0 79 311.341 3 ↓

Analogs

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Popular Name: N-cyclopropyl-N-[(3R)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-4-methyl-benzamide N-cyclopropyl-N-[(3R)-2,5-dioxop…

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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) 0.44 0.59 -37.44 0 6 -1 82 301.322 4 ↓
Lo Low (pH 4.5-6) 0.25 3.59 -9.77 1 6 0 76 302.33 4 ↓
Lo Low (pH 4.5-6) 0.25 4.94 -12.68 1 6 0 76 302.33 4 ↓

Parameters Provided:

ring.id = 7361
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 = 7361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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