Compound information
- Natural Products
- ZC856169
- Molecular Formula
- C13H13ClN4O2S
- Molecular Weight
- 324.044774336 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-[(2,2-dicyano-1-methyl-vinyl)amino]-N,N-dimethyl-benzenesulfonamide
- InChI
- InChI=1S/C13H13ClN4O2S/c1-9(10(7-15)8-16)17-11-4-5-12(14)13(6-11)21(19,20)18(2)3/h4-6,17H,1-3H3
- InChI Key
- JOXYNEHGFSLYIF-UHFFFAOYSA-N
- SMILES
- CC(Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)=C(C#N)C#N
- Source
- ZINC000006862109
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 2.172 |
| LogS | -4.157 | LogD | 2.563 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.954 | Pgp substrate | 0.984 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.947 | Caco-2 | -4.84 |
| MDCK | -5.809 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.464 |
| VD | 0.862 | Fu | 1.632 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.651 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.646 | CYP2C19 substrate | 0.911 |
| CYP2C8 substrate | 0.852 | CYP2C9 inhibitor | 0.919 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.95 |
| CYP3A4 inhibitor | 0.614 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 9.88 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.767 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.218 |
| FDAMDD | 0.812 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.064 |
| Eye Irritation | 0.443 | Respiratory Toxicity | 0.778 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.572 | IGC50 | 3.888 |
| LC50FM | 4.362 | LC50DM | 5.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.113 | NR-AR-LBD | 0.358 |
| NR-AhR | 0.147 | NR-Aromatase | 0.957 |
| NR-ER | 0.232 | NR-ER-LBD | 0.483 |
| NR-PPAR-gamma | 0.581 | SR-ARE | 0.97 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.613 |
| SR-MMP | 0.976 | SR-p53 | 0.749 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.