Compound information
- Natural Products
- ZC1109973
- Molecular Formula
- C13H15ClN2O3S
- Molecular Weight
- 314.04919102 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-pyrrolidin-1-ylsulfonyl-phenyl)prop-2-enamide
- InChI
- InChI=1S/C13H15ClN2O3S/c1-2-13(17)15-10-5-6-11(14)12(9-10)20(18,19)16-7-3-4-8-16/h2,5-6,9H,1,3-4,7-8H2,(H,15,17)
- InChI Key
- CUYJKWKSDBLTBG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
- Source
- ZINC001356508767
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.638 |
| LogS | -3.924 | LogD | 2.436 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.145 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.926 | Caco-2 | -4.858 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.277 | PPB | 97.242 |
| VD | 0.582 | Fu | 1.352 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.857 | CYP1A2 substrate | 0.632 |
| CYP2A6 substrate | 0.615 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.659 | CYP2C19 substrate | 0.852 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 0.945 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.76 | CYP2E1 substrate | 0.632 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.22 | CL | 7.338 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.094 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.105 |
| FDAMDD | 0.441 | Skin Sensitization | 0.146 |
| Carcinogenicity | 0.144 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.21 | Respiratory Toxicity | 0.243 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.695 | IGC50 | 4.424 |
| LC50FM | 4.548 | LC50DM | 4.702 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.417 |
| NR-AhR | 0.125 | NR-Aromatase | 0.481 |
| NR-ER | 0.364 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.636 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.106 |
| SR-MMP | 0.221 | SR-p53 | 0.47 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.