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Analogs

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Popular Name: N-[(5-chloro-2-thienyl)methyl]-2-(3,5-diallyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetamide N-[(5-chloro-2-thienyl)methyl]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.93 8.34 -11.16 1 8 0 95 396.856 8 ↓

Analogs

31751498
31751498

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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) 1.73 11.53 -14.82 1 10 0 121 474.539 9 ↓

Analogs

31751498
31751498

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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) 1.73 11.53 -14.82 1 10 0 121 474.539 9 ↓

Analogs

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Popular Name: 1,3-diallyl-5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1,3,5-triazinane-2,4,6-trione 1,3-diallyl-5-[2-[4-(3-chlorophe…

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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) 1.32 11.28 -14.47 0 9 0 90 445.907 7 ↓

Analogs

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Popular Name: 2-(3,5-diallyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)-N-(o-tolylmethyl)acetamide 2-(3,5-diallyl-2,4,6-trioxo-1,3,…

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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) 0.63 9.4 -11.61 1 8 0 95 370.409 8 ↓

Analogs

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Popular Name: (2S)-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)propanenitrile (2S)-2-(2,4,6-trioxo-1,3,5-triaz…

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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) -1.55 -0.42 -9.89 2 7 0 112 182.139 1 ↓
Hi High (pH 8-9.5) -1.09 -2.9 -34.96 1 7 -1 115 181.131 1 ↓
Hi High (pH 8-9.5) -0.64 -5.92 -103.06 0 7 -2 118 180.123 1 ↓

Analogs

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Popular Name: (2R)-2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)propanenitrile (2R)-2-(2,4,6-trioxo-1,3,5-triaz…

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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) -1.55 -0.42 -9.91 2 7 0 112 182.139 1 ↓
Hi High (pH 8-9.5) -1.09 -2.89 -34.98 1 7 -1 115 181.131 1 ↓
Hi High (pH 8-9.5) -0.64 -5.92 -103.11 0 7 -2 118 180.123 1 ↓

Analogs

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Popular Name: 1,3-diallyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazinane-2,4,6-trione 1,3-diallyl-5-[(4-pyrimidin-2-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) 0.05 9.47 -9.42 0 10 0 98 385.428 7 ↓

Analogs

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Popular Name: 1,3-diallyl-5-[[4-(2-pyridyl)piperazin-1-yl]methyl]-1,3,5-triazinane-2,4,6-trione 1,3-diallyl-5-[[4-(2-pyridyl)pip…

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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) 0.43 9.02 -31.87 1 9 1 87 385.448 7 ↓
Mid Mid (pH 6-8) 0.43 8.7 -7.74 0 9 0 85 384.44 7 ↓
Lo Low (pH 4.5-6) 0.43 10.88 -38.49 1 9 1 87 385.448 7 ↓

Analogs

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Popular Name: 2-[(3,5-diallyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)methyl-propyl-amino]acetonitrile 2-[(3,5-diallyl-2,4,6-trioxo-1,3…

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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) 0.41 7.03 -10.2 0 8 0 93 319.365 9 ↓

Analogs

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Popular Name: (2S)-2-[3-ethyl-5-(o-tolylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-phenyl-propanoic (2S)-2-[3-ethyl-5-(o-tolylmethyl…

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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) 1.85 14.5 -51.06 0 8 -1 106 408.434 7 ↓
Lo Low (pH 4.5-6) 1.85 12.55 -11.11 1 8 0 103 409.442 7 ↓

Analogs

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Popular Name: 1,3-diallyl-5-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-propyl]-1,3,5-triazinane-2,4,6-tri 1,3-diallyl-5-[(2S)-3-(3,4-dihyd…

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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) 0.50 10.33 -43.24 2 8 1 91 399.471 8 ↓
Mid Mid (pH 6-8) 0.50 8.02 -8.42 1 8 0 89 398.463 8 ↓

Analogs

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Popular Name: 1,3-diallyl-5-[(2R)-2-hydroxy-3-(4-methyl-1-piperidyl)propyl]-1,3,5-triazinane-2,4,6-trione 1,3-diallyl-5-[(2R)-2-hydroxy-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) 0.26 8.82 -38.89 2 8 1 91 365.454 8 ↓

Analogs

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Popular Name: 1,3-diallyl-5-(2-bromoallyl)-1,3,5-triazinane-2,4,6-trione 1,3-diallyl-5-(2-bromoallyl)-1,3…

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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) 0.84 7.91 -5.68 0 6 0 66 328.166 6 ↓

Analogs

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Popular Name: 2-(3,5-diallyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)-N-(3-methylisoxazol-5-yl)acetamide 2-(3,5-diallyl-2,4,6-trioxo-1,3,…

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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) -0.64 6.79 -20.79 1 10 0 121 347.331 7 ↓

Analogs

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Popular Name: 1-acetonyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione 1-acetonyl-3,5-dimethyl-1,3,5-tr…

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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) -2.02 4.02 -11.21 0 7 0 83 213.193 2 ↓

Analogs

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Popular Name: 2-(3,5-dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)-N-methyl-acetamide 2-(3,5-dimethyl-2,4,6-trioxo-1,3…

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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) -2.46 1.67 -13.19 1 8 0 95 228.208 2 ↓

Parameters Provided:

ring.id = 85726
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 = 85726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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