Compound information
- Natural Products
- ZC2406165
- Molecular Formula
- C19H24ClN3O3S
- Molecular Weight
- 409.122690308 g/mol
- Structure
-
- IUPAC Name
- 3-[4-chloro-3-(dimethylsulfamoyl)phenyl]-1-[(4-ethylphenyl)methyl]-1-methyl-urea
- InChI
- InChI=1S/C19H24ClN3O3S/c1-5-14-6-8-15(9-7-14)13-23(4)19(24)21-16-10-11-17(20)18(12-16)27(25,26)22(2)3/h6-12H,5,13H2,1-4H3,(H,21,24)
- InChI Key
- TXSAQKNIBGVSKE-UHFFFAOYSA-N
- SMILES
- CCc1ccc(CN(C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
- Source
- ZINC000040097272
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 3.678 |
| LogS | -5.132 | LogD | 3.435 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.989 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.953 | Caco-2 | -5.177 |
| MDCK | -5.155 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 100.49 |
| VD | 1.141 | Fu | 1.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.509 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.643 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.966 | CYP2C19 substrate | 0.957 |
| CYP2C8 substrate | 0.962 | CYP2C9 inhibitor | 0.89 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.833 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.906 |
| CYP3A4 inhibitor | 0.783 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.225 | CL | 10.722 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.562 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.314 | Skin Sensitization | 0.845 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.192 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.916 | IGC50 | 3.757 |
| LC50FM | 5.096 | LC50DM | 4.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.199 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.622 | NR-Aromatase | 0.99 |
| NR-ER | 0.414 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.54 | SR-ARE | 0.782 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.118 |
| SR-MMP | 0.958 | SR-p53 | 0.187 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.