Compound information
- Natural Products
- ZC242677
- Molecular Formula
- C16H20ClN3O5S
- Molecular Weight
- 401.08121942 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-4-morpholino-4-oxo-but-2-enamide
- InChI
- InChI=1S/C16H20ClN3O5S/c1-19(2)26(23,24)14-11-12(3-4-13(14)17)18-15(21)5-6-16(22)20-7-9-25-10-8-20/h3-6,11H,7-10H2,1-2H3,(H,18,21)/b6-5+
- InChI Key
- PMZKNOBVMROYLO-AATRIKPKSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)/C=C/C(=O)N2CCOCC2)ccc1Cl
- Source
- ZINC000012915912
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.02 Å2 | LogP | 1.053 |
| LogS | -2.915 | LogD | 1.852 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.96 |
| HIA | 0.954 | F20 % | 0.96 |
| F30 % | 0.113 | Caco-2 | -5.018 |
| MDCK | -4.921 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.59 | PPB | 97.465 |
| VD | 1.204 | Fu | 1.323 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.678 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.041 | CYP2C19 substrate | 0.801 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.28 |
| CYP2C9 substrate | 0.983 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.655 |
| CYP3A4 inhibitor | 0.064 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.23 | CL | 6.037 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.71 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.226 | Skin Sensitization | 0.265 |
| Carcinogenicity | 0.319 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.226 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.669 | IGC50 | 2.181 |
| LC50FM | 1.852 | LC50DM | 2.751 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.416 | NR-Aromatase | 0.099 |
| NR-ER | 0.37 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.602 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.464 | SR-HSE | 0.492 |
| SR-MMP | 0.374 | SR-p53 | 0.717 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.