Compound information
- Natural Products
- ZC506249
- Molecular Formula
- C13H15ClN2O4S
- Molecular Weight
- 330.04410564 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-morpholinosulfonyl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C13H15ClN2O4S/c1-2-13(17)15-10-3-4-11(14)12(9-10)21(18,19)16-5-7-20-8-6-16/h2-4,9H,1,5-8H2,(H,15,17)
- InChI Key
- WDFOUIPVCSPPTD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
- Source
- ZINC000035160159
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.642 |
| LogS | -3.13 | LogD | 1.826 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.033 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.873 | Caco-2 | -4.726 |
| MDCK | -4.757 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.132 | PPB | 96.728 |
| VD | 0.81 | Fu | 1.447 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.536 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.658 |
| CYP2C19 inhibitor | 0.581 | CYP2C19 substrate | 0.846 |
| CYP2C8 substrate | 0.732 | CYP2C9 inhibitor | 0.287 |
| CYP2C9 substrate | 0.264 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.693 | CYP2E1 substrate | 0.418 |
| CYP3A4 inhibitor | 0.033 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.16 | CL | 6.504 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.91 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.242 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.908 | Eye Corrosion | 0.063 |
| Eye Irritation | 0.158 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.64 | IGC50 | 3.529 |
| LC50FM | 3.346 | LC50DM | 4.325 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.426 |
| NR-AhR | 0.103 | NR-Aromatase | 0.325 |
| NR-ER | 0.413 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.583 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.113 |
| SR-MMP | 0.096 | SR-p53 | 0.471 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.