Compound information
- Natural Products
- ZC1404605
- Molecular Formula
- C17H16ClN3O3S
- Molecular Weight
- 377.060090052 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N-[4-(cyanomethyl)phenyl]-3-(dimethylsulfamoyl)benzamide
- InChI
- InChI=1S/C17H16ClN3O3S/c1-21(2)25(23,24)16-11-13(5-8-15(16)18)17(22)20-14-6-3-12(4-7-14)9-10-19/h3-8,11H,9H2,1-2H3,(H,20,22)
- InChI Key
- WGXVKXRIMPLXIZ-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Cl
- Source
- ZINC000015029954
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.27 Å2 | LogP | 2.355 |
| LogS | -4.847 | LogD | 2.702 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.786 | Pgp substrate | 0.988 |
| HIA | 0.96 | F20 % | 0.987 |
| F30 % | 0.932 | Caco-2 | -4.888 |
| MDCK | -5.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.256 | PPB | 97.389 |
| VD | 0.841 | Fu | 0.991 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.739 |
| CYP2A6 substrate | 0.605 | CYP2B6 substrate | 0.712 |
| CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.952 |
| CYP2C8 substrate | 0.946 | CYP2C9 inhibitor | 0.621 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.558 |
| CYP3A4 inhibitor | 0.629 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 8.794 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.779 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.052 |
| FDAMDD | 0.448 | Skin Sensitization | 0.657 |
| Carcinogenicity | 0.274 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.869 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.644 | IGC50 | 3.64 |
| LC50FM | 5.025 | LC50DM | 4.407 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.81 | NR-Aromatase | 0.935 |
| NR-ER | 0.521 | NR-ER-LBD | 0.579 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.795 |
| SR-ATAD5 | 0.449 | SR-HSE | 0.814 |
| SR-MMP | 0.804 | SR-p53 | 0.7 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.