Compound information
- Natural Products
- ZC2713775
- Molecular Formula
- C19H24ClN3O3S
- Molecular Weight
- 409.122690308 g/mol
- Structure
-
- IUPAC Name
- 1-benzyl-3-[4-chloro-3-(dimethylsulfamoyl)phenyl]-1-propyl-urea
- InChI
- InChI=1S/C19H24ClN3O3S/c1-4-12-23(14-15-8-6-5-7-9-15)19(24)21-16-10-11-17(20)18(13-16)27(25,26)22(2)3/h5-11,13H,4,12,14H2,1-3H3,(H,21,24)
- InChI Key
- WWVOAEYSNMLGOS-UHFFFAOYSA-N
- SMILES
- CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000040097288
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 3.776 |
| LogS | -5.323 | LogD | 3.701 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.848 | Pgp substrate | 0.944 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.75 | Caco-2 | -5.029 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.358 | PPB | 99.648 |
| VD | 1.149 | Fu | 1.763 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.419 | CYP1A2 substrate | 0.824 |
| CYP2A6 substrate | 0.847 | CYP2B6 substrate | 0.804 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.931 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.547 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.841 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 10.954 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.4 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.437 | Skin Sensitization | 0.884 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.66 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.802 | IGC50 | 3.667 |
| LC50FM | 4.773 | LC50DM | 4.457 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.661 | NR-Aromatase | 0.973 |
| NR-ER | 0.392 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.462 | SR-ARE | 0.778 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.204 |
| SR-MMP | 0.959 | SR-p53 | 0.26 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.