Compound information
- Natural Products
- ZC2048651
- Molecular Formula
- C17H15Cl2N3O3S
- Molecular Weight
- 411.0211177 g/mol
- Structure
-
- IUPAC Name
- N-[4-(cyanomethyl)phenyl]-2-[(2,5-dichlorophenyl)sulfonyl-methyl-amino]acetamide
- InChI
- InChI=1S/C17H15Cl2N3O3S/c1-22(26(24,25)16-10-13(18)4-7-15(16)19)11-17(23)21-14-5-2-12(3-6-14)8-9-20/h2-7,10H,8,11H2,1H3,(H,21,23)
- InChI Key
- TYCSZCMMLRYLRP-UHFFFAOYSA-N
- SMILES
- CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
- Source
- ZINC000226058728
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.27 Å2 | LogP | 3.05 |
| LogS | -4.959 | LogD | 2.993 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.968 | Pgp substrate | 0.829 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.767 | Caco-2 | -5.099 |
| MDCK | -4.525 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.275 | PPB | 100.016 |
| VD | 0.583 | Fu | 1.055 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.606 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.996 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.96 | CYP2C9 inhibitor | 0.933 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.504 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.855 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.268 | CL | 9.496 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.541 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.62 | Skin Sensitization | 0.399 |
| Carcinogenicity | 0.24 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.802 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.979 | IGC50 | 4.247 |
| LC50FM | 4.424 | LC50DM | 4.716 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.387 |
| NR-AhR | 0.665 | NR-Aromatase | 0.954 |
| NR-ER | 0.466 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.685 | SR-ARE | 0.726 |
| SR-ATAD5 | 0.391 | SR-HSE | 0.112 |
| SR-MMP | 0.735 | SR-p53 | 0.692 |
Similar covalent drugs
No similar covalent drugs found for this compound.