Compound information
- Natural Products
- ZC2393831
- Molecular Formula
- C19H22ClN3O3S
- Molecular Weight
- 407.107040244 g/mol
- Structure
-
- IUPAC Name
- 1-benzyl-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]-1-cyclopropyl-urea
- InChI
- InChI=1S/C19H22ClN3O3S/c1-22(2)27(25,26)18-12-15(8-11-17(18)20)21-19(24)23(16-9-10-16)13-14-6-4-3-5-7-14/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,21,24)
- InChI Key
- FAQYNEADSDTDOP-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1Cl
- Source
- ZINC000040097275
Warheads
- Urea carbonyl
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| 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 | 3.612 |
| LogS | -5.2 | LogD | 3.504 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.726 | Pgp substrate | 0.962 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.678 | Caco-2 | -5.409 |
| MDCK | -5.266 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.311 | PPB | 98.653 |
| VD | 0.828 | Fu | 1.827 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.121 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.748 | CYP2B6 substrate | 0.733 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.956 |
| CYP2C8 substrate | 0.889 | CYP2C9 inhibitor | 0.898 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.629 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.696 |
| CYP3A4 inhibitor | 0.851 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.418 | CL | 8.777 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.071 | Hepatotoxicity | 0.889 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.48 | Skin Sensitization | 0.52 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.662 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.442 | IGC50 | 3.454 |
| LC50FM | 1.512 | LC50DM | 4.475 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.223 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.662 | NR-Aromatase | 0.899 |
| NR-ER | 0.366 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.434 | SR-ARE | 0.787 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.258 |
| SR-MMP | 0.909 | SR-p53 | 0.246 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.