[3-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-2-phenylethenesulfonate
Formula:C27H26N3O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
[3-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-2-phenylethenesulfonate is not a drug-like molecule.
| MolName | [3-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-2-phenylethenesulfonate |
| MolecularFormula | C27H26N3O3BrS |
| Smiles | O=S(/C=C/c1ccccc1)(Oc1cccc(-c2c(NC3CCCCC3)n(cc(cc3)Br)c3n2)c1)=O |
| InChI | InChI=1S/C27H26BrN3O3S/c28-22-14-15-25-30-26(27(31(25)19-22)29-23-11-5-2-6-12-23)21-10-7-13-24(18-21)34-35(32,33)17-16-20-8-3-1-4-9-20/h1,3-4,7-10,13-19,23,29H,2,5-6,11-12H2 |
| InChIK | YCMCDQAWAMTPEW-UHFFFAOYSA-N |
| TotalMolweight | 552.491 |
| Molweight | 552.491 |
| MonoisotopicMass | 551.087823 |
| CLogP | 6.0364 |
| CLogS | -9.872 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 379.76 |
| Relative PSA | 0.18159 |
| PolarSurfaceArea | 81.08 |
| Druglikeness | -10.018 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [3-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-2-phenylethenesulfonate | 2 - [3-[6-bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-2-phenylethenesulfonate
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