(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C22H19N4O3Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H19N4O3Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@@H](c1cnccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H19BrN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19,28H,2,10-11H2/t19-/m1/s1 |
| InChIK | RWHPVKPSPACSEH-LJQANCHMSA-N |
| TotalMolweight | 467.322 |
| Molweight | 467.322 |
| MonoisotopicMass | 466.064052 |
| CLogP | 1.7555 |
| CLogS | -1.872 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.48 |
| Relative PSA | 0.22821 |
| PolarSurfaceArea | 88.32 |
| Druglikeness | 0.35461 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
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