Compound information
- Natural Products
- ZC546365
- Molecular Formula
- C18H25N3O4S
- Molecular Weight
- 379.15657728 g/mol
- Structure
-
- IUPAC Name
- N-methyl-N-[2-[4-methyl-3-(1-piperidylsulfonyl)anilino]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C18H25N3O4S/c1-4-18(23)20(3)13-17(22)19-15-9-8-14(2)16(12-15)26(24,25)21-10-6-5-7-11-21/h4,8-9,12H,1,5-7,10-11,13H2,2-3H3,(H,19,22)
- InChI Key
- MMSJBFOTVOVOBR-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
- Source
- ZINC000858117402
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| 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 | 2.102 |
| LogS | -3.513 | LogD | 1.95 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.969 |
| HIA | 0.956 | F20 % | 0.734 |
| F30 % | 0.019 | Caco-2 | -5.576 |
| MDCK | -4.52 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.195 | PPB | 94.266 |
| VD | 0.682 | Fu | 1.087 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.061 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.836 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.227 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.374 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.33 | CL | 7.734 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.102 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.366 | Skin Sensitization | 0.862 |
| Carcinogenicity | 0.084 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.01 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.376 | IGC50 | 3.107 |
| LC50FM | 3.721 | LC50DM | 4.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.157 | NR-AR-LBD | 0.491 |
| NR-AhR | 0.076 | NR-Aromatase | 0.171 |
| NR-ER | 0.438 | NR-ER-LBD | 0.435 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.841 |
| SR-ATAD5 | 0.473 | SR-HSE | 0.184 |
| SR-MMP | 0.37 | SR-p53 | 0.62 |
Similar covalent drugs
No similar covalent drugs found for this compound.