Compound information
- Natural Products
- ZC2379556
- Molecular Formula
- C17H15Cl2N3O3S
- Molecular Weight
- 411.0211177 g/mol
- Structure
-
- IUPAC Name
- 2,4-dichloro-N-[4-(cyanomethyl)phenyl]-5-(dimethylsulfamoyl)benzamide
- InChI
- InChI=1S/C17H15Cl2N3O3S/c1-22(2)26(24,25)16-9-13(14(18)10-15(16)19)17(23)21-12-5-3-11(4-6-12)7-8-20/h3-6,9-10H,7H2,1-2H3,(H,21,23)
- InChI Key
- JDNSEARGGBMAEM-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)c(Cl)cc1Cl
- Source
- ZINC000001425750
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.27 Å2 | LogP | 2.905 |
| LogS | -5.231 | LogD | 3.044 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.898 | Pgp substrate | 0.972 |
| HIA | 0.963 | F20 % | 0.989 |
| F30 % | 0.944 | Caco-2 | -4.858 |
| MDCK | -5.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.425 | PPB | 98.022 |
| VD | 1.045 | Fu | 1.007 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.982 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.565 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.946 |
| CYP2C8 substrate | 0.948 | CYP2C9 inhibitor | 0.414 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.563 |
| CYP3A4 inhibitor | 0.583 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.247 | CL | 8.351 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.871 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.47 | Skin Sensitization | 0.794 |
| Carcinogenicity | 0.423 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.692 | IGC50 | 4.521 |
| LC50FM | 5.783 | LC50DM | 5.378 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.134 | NR-AR-LBD | 0.405 |
| NR-AhR | 0.789 | NR-Aromatase | 0.944 |
| NR-ER | 0.454 | NR-ER-LBD | 0.546 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.872 |
| SR-MMP | 0.919 | SR-p53 | 0.779 |
Similar covalent drugs
No similar covalent drugs found for this compound.