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Popular Name: (3R)-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione (3R)-3-[(3-nitrophenyl)methylami…

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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) -0.02 1.72 -18.53 2 7 0 104 249.226 4 ↓

Analogs

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Popular Name: (3S)-3-[(3-nitrophenyl)methylamino]-1-propyl-pyrrolidine-2,5-dione (3S)-3-[(3-nitrophenyl)methylami…

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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) 1.10 5.77 -18.11 1 7 0 95 291.307 6 ↓

Analogs

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Popular Name: (3S)-1-isopropyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione (3S)-1-isopropyl-3-[(3-nitrophen…

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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 5.56 -17.7 1 7 0 95 291.307 5 ↓

Analogs

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Popular Name: (3S)-1-methyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione (3S)-1-methyl-3-[(3-nitrophenyl)…

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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) 0.22 4.02 -18.53 1 7 0 95 263.253 4 ↓

Analogs

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Popular Name: (3S)-1-ethyl-3-[(3-nitrophenyl)methylamino]pyrrolidine-2,5-dione (3S)-1-ethyl-3-[(3-nitrophenyl)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) 0.60 5.01 -18.2 1 7 0 95 277.28 5 ↓

Analogs

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Popular Name: 4-[[[(3R)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]amino]methyl]benzenesulfonamide 4-[[[(3R)-1-ethyl-2,5-dioxo-pyrr…

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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) -0.64 -0.75 -18.12 3 7 0 110 311.363 5 ↓
Ref Reference (pH 7) -0.64 -0.74 -15.78 3 7 0 110 311.363 5 ↓
Lo Low (pH 4.5-6) -0.64 0.54 -67.49 4 7 1 114 312.371 5 ↓

Analogs

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Popular Name: (3R)-3-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S)-2-hydroxy-1-phenyl…

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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) -0.41 -1.16 -10.58 3 5 0 78 234.255 4 ↓
Lo Low (pH 4.5-6) -0.22 -2.8 -41.09 3 5 0 89 234.255 4 ↓

Analogs

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Popular Name: (3R)-3-[[(1R)-2-hydroxy-1-phenyl-ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R)-2-hydroxy-1-phenyl…

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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) -0.41 -1.3 -9.6 3 5 0 78 234.255 4 ↓
Lo Low (pH 4.5-6) -0.22 -2.74 -38.34 3 5 0 89 234.255 4 ↓

Analogs

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Popular Name: (3R)-3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S)-1-(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) 1.28 2.41 -10.2 2 4 0 58 252.701 3 ↓
Lo Low (pH 4.5-6) 1.47 0.86 -43.89 2 4 0 69 252.701 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R)-1-(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) 1.28 2.4 -11.09 2 4 0 58 252.701 3 ↓
Lo Low (pH 4.5-6) 1.47 0.81 -43.76 2 4 0 69 252.701 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1S)-1-(4-bromophenyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S)-1-(4-bromophenyl)e…

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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) 1.41 2.51 -10.21 2 4 0 58 297.152 3 ↓
Lo Low (pH 4.5-6) 1.60 0.97 -43.93 2 4 0 69 297.152 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R)-1-(4-bromophenyl)e…

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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) 1.41 2.51 -11.1 2 4 0 58 297.152 3 ↓
Lo Low (pH 4.5-6) 1.60 0.92 -43.83 2 4 0 69 297.152 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1R)-1-(o-tolyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R)-1-(o-tolyl)ethyl]a…

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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) 1.00 2.5 -10.79 2 4 0 58 232.283 3 ↓
Lo Low (pH 4.5-6) 1.19 0.82 -40 2 4 0 69 232.283 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1S)-1-(o-tolyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S)-1-(o-tolyl)ethyl]a…

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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) 1.00 2.44 -9.62 2 4 0 58 232.283 3 ↓
Lo Low (pH 4.5-6) 1.19 0.9 -40.94 2 4 0 69 232.283 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1S)-1-(3-fluorophenyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1S)-1-(3-fluorophenyl)…

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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) 0.74 1.96 -9.9 2 4 0 58 236.246 3 ↓
Hi High (pH 8-9.5) 0.93 -0.58 -40.21 1 4 -1 65 235.238 3 ↓
Lo Low (pH 4.5-6) 0.93 0.41 -46.11 2 4 0 69 236.246 3 ↓

Analogs

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Popular Name: (3R)-3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrrolidine-2,5-dione (3R)-3-[[(1R)-1-(3-fluorophenyl)…

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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) 0.74 1.94 -12.65 2 4 0 58 236.246 3 ↓
Hi High (pH 8-9.5) 0.93 -0.59 -43.67 1 4 -1 65 235.238 3 ↓
Lo Low (pH 4.5-6) 0.93 0.36 -43.62 2 4 0 69 236.246 3 ↓

Analogs

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Popular Name: 4-[[[(3R)-2,5-dioxopyrrolidin-3-yl]-methyl-amino]methyl]benzoic 4-[[[(3R)-2,5-dioxopyrrolidin-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) 0.20 2.1 -54.31 1 6 -1 90 261.257 4 ↓
Hi High (pH 8-9.5) 0.38 -0.44 -91.92 0 6 -2 96 260.249 4 ↓
Mid Mid (pH 6-8) 0.20 4.66 -88.19 2 6 0 91 262.265 4 ↓

Analogs

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Popular Name: 4-[[methyl-[(3S)-1-methyl-2,5-dioxo-pyrrolidin-3-yl]amino]methyl]benzoic 4-[[methyl-[(3S)-1-methyl-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) 0.44 6.95 -87.38 1 6 0 82 276.292 4 ↓
Hi High (pH 8-9.5) 0.44 4.67 -55.11 0 6 -1 81 275.284 4 ↓

Analogs

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Popular Name: 4-[[[(3S)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]-methyl-amino]methyl]benzoic 4-[[[(3S)-1-ethyl-2,5-dioxo-pyrr…

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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) 0.82 7.93 -86.81 1 6 0 82 290.319 5 ↓
Hi High (pH 8-9.5) 0.82 5.43 -53.95 0 6 -1 81 289.311 5 ↓

Analogs

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Popular Name: (3R)-3-[(3,4-difluorophenyl)methylamino]pyrrolidine-2,5-dione (3R)-3-[(3,4-difluorophenyl)meth…

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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 1.12 -14.56 2 4 0 58 240.209 3 ↓
Hi High (pH 8-9.5) 0.48 -1.41 -44.32 1 4 -1 65 239.201 3 ↓
Lo Low (pH 4.5-6) 0.48 -0.16 -48.52 2 4 0 69 240.209 3 ↓

Parameters Provided:

ring.id = 36311
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 = 36311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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