Compound information
- Natural Products
- ZC2646307
- Molecular Formula
- C18H22ClN3O3S2
- Molecular Weight
- 427.079111244 g/mol
- Structure
-
- IUPAC Name
- 1-(2-benzylsulfanylethyl)-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]urea
- InChI
- InChI=1S/C18H22ClN3O3S2/c1-22(2)27(24,25)17-12-15(8-9-16(17)19)21-18(23)20-10-11-26-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H2,20,21,23)
- InChI Key
- SZRHUDLSBIEWBG-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)NCCSCc2ccccc2)ccc1Cl
- Source
- ZINC000058010730
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.364 |
| LogS | -5.205 | LogD | 3.527 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.922 | Pgp substrate | 0.917 |
| HIA | 0.958 | F20 % | 0.988 |
| F30 % | 0.406 | Caco-2 | -5.475 |
| MDCK | -4.845 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 98.708 |
| VD | 1.101 | Fu | 1.702 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.683 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.709 |
| CYP2C19 inhibitor | 0.983 | CYP2C19 substrate | 0.947 |
| CYP2C8 substrate | 0.895 | CYP2C9 inhibitor | 0.968 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.917 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.719 |
| CYP3A4 inhibitor | 0.669 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.443 | CL | 10.673 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.483 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.482 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.768 | IGC50 | 3.492 |
| LC50FM | 4.178 | LC50DM | 4.283 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.571 | NR-Aromatase | 0.908 |
| NR-ER | 0.417 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.455 | SR-ARE | 0.732 |
| SR-ATAD5 | 0.368 | SR-HSE | 0.107 |
| SR-MMP | 0.636 | SR-p53 | 0.352 |
Similar covalent drugs
No similar covalent drugs found for this compound.