Compound information
- Natural Products
- ZC877475
- Molecular Formula
- C11H14Cl2N2O3S
- Molecular Weight
- 324.010218668 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
- InChI
- InChI=1S/C11H14Cl2N2O3S/c1-7(12)11(16)14-8-4-5-9(13)10(6-8)19(17,18)15(2)3/h4-7H,1-3H3,(H,14,16)/t7-/m0/s1
- InChI Key
- MAUYFAOQAKMIGP-ZETCQYMHSA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000008855847
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.275 |
| LogS | -3.794 | LogD | 2.581 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.178 | Pgp substrate | 0.029 |
| HIA | 0.968 | F20 % | 0.987 |
| F30 % | 0.978 | Caco-2 | -5.2 |
| MDCK | -4.793 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.09 | PPB | 98.019 |
| VD | 1.748 | Fu | 1.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.257 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.392 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.857 | CYP2C9 inhibitor | 0.629 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.805 |
| CYP3A4 inhibitor | 0.542 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.297 | CL | 11.594 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.985 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.114 | Skin Sensitization | 0.746 |
| Carcinogenicity | 0.179 | Eye Corrosion | 0.334 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.567 | IGC50 | 4.294 |
| LC50FM | 4.762 | LC50DM | 5.179 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.639 | NR-Aromatase | 0.88 |
| NR-ER | 0.319 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.529 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.424 | SR-HSE | 0.466 |
| SR-MMP | 0.241 | SR-p53 | 0.617 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.