Compound information
- Natural Products
- ZC339068
- Molecular Formula
- C12H11ClN4O2S
- Molecular Weight
- 310.029124272 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-(2,2-dicyanovinylamino)-N,N-dimethyl-benzenesulfonamide
- InChI
- InChI=1S/C12H11ClN4O2S/c1-17(2)20(18,19)12-5-10(3-4-11(12)13)16-8-9(6-14)7-15/h3-5,8,16H,1-2H3
- InChI Key
- VLFRYUXTSSIECC-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC=C(C#N)C#N)ccc1Cl
- Source
- ZINC000005937960
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.99 Å2 | LogP | 1.924 |
| LogS | -3.632 | LogD | 2.5 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.947 | Pgp substrate | 0.001 |
| HIA | 0.078 | F20 % | 0.987 |
| F30 % | 0.754 | Caco-2 | -5.819 |
| MDCK | -5.84 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 98.14 |
| VD | 0.773 | Fu | 1.507 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.944 | CYP1A2 substrate | 0.652 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.448 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.96 |
| CYP2C9 substrate | 0.954 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.652 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.775 | CL | 8.745 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.314 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.338 | Rat Oral Acute Toxicity | 0.745 |
| FDAMDD | 0.859 | Skin Sensitization | 0.084 |
| Carcinogenicity | 0.019 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.723 | Respiratory Toxicity | 0.723 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.446 | IGC50 | 4.387 |
| LC50FM | 4.253 | LC50DM | 6.076 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.121 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.073 | NR-Aromatase | 0.927 |
| NR-ER | 0.219 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.533 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.131 |
| SR-MMP | 0.978 | SR-p53 | 0.366 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.