Compound information
- Natural Products
- ZC209311
- Molecular Formula
- C14H19N3O4S
- Molecular Weight
- 325.109627088 g/mol
- Structure
-
- IUPAC Name
- N-[2-[3-(dimethylsulfamoyl)-4-methyl-anilino]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C14H19N3O4S/c1-5-13(18)15-9-14(19)16-11-7-6-10(2)12(8-11)22(20,21)17(3)4/h5-8H,1,9H2,2-4H3,(H,15,18)(H,16,19)
- InChI Key
- IUUJFDMLSRKZHQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC001875301405
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 95.58 Å2 | LogP | 0.928 |
| LogS | -3.014 | LogD | 1.234 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.998 |
| HIA | 0.947 | F20 % | 0.983 |
| F30 % | 0.061 | Caco-2 | -5.855 |
| MDCK | -5.504 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.091 | PPB | 97.692 |
| VD | 0.739 | Fu | 0.999 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.473 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.855 | CYP2C9 inhibitor | 0.07 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.872 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.376 | CL | 7.122 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.363 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.342 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.164 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.718 | IGC50 | 2.027 |
| LC50FM | 3.265 | LC50DM | 4.47 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.177 | NR-AR-LBD | 0.297 |
| NR-AhR | 0.086 | NR-Aromatase | 0.076 |
| NR-ER | 0.268 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.676 | SR-ARE | 0.824 |
| SR-ATAD5 | 0.412 | SR-HSE | 0.184 |
| SR-MMP | 0.052 | SR-p53 | 0.509 |
Similar covalent drugs
No similar covalent drugs found for this compound.