Compound information
- Natural Products
- ZC1180493
- Molecular Formula
- C17H23ClN4O3S
- Molecular Weight
- 398.117939276 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[2-cyanoethyl(cyclopropylmethyl)amino]acetamide
- InChI
- InChI=1S/C17H23ClN4O3S/c1-21(2)26(24,25)16-10-14(6-7-15(16)18)20-17(23)12-22(9-3-8-19)11-13-4-5-13/h6-7,10,13H,3-5,9,11-12H2,1-2H3,(H,20,23)
- InChI Key
- IHCWXSCUJLJPFR-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)CN(CCC#N)CC2CC2)ccc1Cl
- Source
- ZINC000072308449
Warheads
- Nitrile
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 93.51 Å2 | LogP | 1.962 |
| LogS | -3.135 | LogD | 2.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.942 | Pgp substrate | 0.998 |
| HIA | 0.936 | F20 % | 0.984 |
| F30 % | 0.464 | Caco-2 | -5.865 |
| MDCK | -5.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.671 | PPB | 96.871 |
| VD | 1.388 | Fu | 0.797 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.401 | CYP1A2 substrate | 0.715 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.81 |
| CYP2C19 inhibitor | 0.531 | CYP2C19 substrate | 0.879 |
| CYP2C8 substrate | 0.851 | CYP2C9 inhibitor | 0.111 |
| CYP2C9 substrate | 0.539 | CYP2D6 inhibitor | 0.137 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.132 |
| CYP3A4 inhibitor | 0.51 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.324 | CL | 13.181 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.716 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.158 |
| FDAMDD | 0.705 | Skin Sensitization | 0.88 |
| Carcinogenicity | 0.323 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.071 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 2.463 |
| LC50FM | 3.251 | LC50DM | 3.637 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.281 | NR-Aromatase | 0.127 |
| NR-ER | 0.23 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.22 | SR-ARE | 0.775 |
| SR-ATAD5 | 0.355 | SR-HSE | 0.686 |
| SR-MMP | 0.023 | SR-p53 | 0.252 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.