Compound information
- Natural Products
- ZC2296055
- Molecular Formula
- C18H22ClN3O3S
- Molecular Weight
- 395.107040244 g/mol
- Structure
-
- IUPAC Name
- 1-benzyl-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]-1-ethyl-urea
- InChI
- InChI=1S/C18H22ClN3O3S/c1-4-22(13-14-8-6-5-7-9-14)18(23)20-15-10-11-16(19)17(12-15)26(24,25)21(2)3/h5-12H,4,13H2,1-3H3,(H,20,23)
- InChI Key
- ONAKJASNXIPNPI-UHFFFAOYSA-N
- SMILES
- CCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000040097291
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | 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 | 3.368 |
| LogS | -4.906 | LogD | 3.429 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.594 | Pgp substrate | 0.936 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.891 | Caco-2 | -5.091 |
| MDCK | -4.96 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.463 | PPB | 98.918 |
| VD | 0.999 | Fu | 1.519 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.608 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.864 | CYP2B6 substrate | 0.839 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.947 |
| CYP2C8 substrate | 0.935 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.824 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.793 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.618 | CL | 11.946 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.32 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.408 | Skin Sensitization | 0.948 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.813 | IGC50 | 3.427 |
| LC50FM | 4.523 | LC50DM | 4.001 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.681 | NR-Aromatase | 0.973 |
| NR-ER | 0.392 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.463 | SR-ARE | 0.78 |
| SR-ATAD5 | 0.443 | SR-HSE | 0.19 |
| SR-MMP | 0.948 | SR-p53 | 0.174 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.