Compound information
- Natural Products
- ZC210717
- Molecular Formula
- C15H21N3O4S
- Molecular Weight
- 339.125277152 g/mol
- Structure
-
- IUPAC Name
- N-[2-[3-(dimethylsulfamoyl)-4-methyl-anilino]-2-oxo-ethyl]-N-methyl-prop-2-enamide
- InChI
- InChI=1S/C15H21N3O4S/c1-6-15(20)18(5)10-14(19)16-12-8-7-11(2)13(9-12)23(21,22)17(3)4/h6-9H,1,10H2,2-5H3,(H,16,19)
- InChI Key
- JPTPXTXRCZDAOW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000858118891
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 0.872 |
| LogS | -2.766 | LogD | 1.201 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.201 | Pgp substrate | 0.995 |
| HIA | 0.665 | F20 % | 0.774 |
| F30 % | 0.005 | Caco-2 | -5.744 |
| MDCK | -5.365 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 95.562 |
| VD | 0.969 | Fu | 1.012 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.554 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.886 | CYP2C9 inhibitor | 0.148 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.934 |
| CYP3A4 inhibitor | 0.162 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.341 | CL | 10.052 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.882 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.237 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.443 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.066 | Respiratory Toxicity | 0.071 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.66 | IGC50 | 2.142 |
| LC50FM | 3.87 | LC50DM | 5.119 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.39 |
| NR-AhR | 0.212 | NR-Aromatase | 0.043 |
| NR-ER | 0.292 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.467 | SR-HSE | 0.626 |
| SR-MMP | 0.436 | SR-p53 | 0.757 |
Similar covalent drugs
No similar covalent drugs found for this compound.