Compound information
- Natural Products
- ZC511532
- Molecular Formula
- C16H20N4O3S
- Molecular Weight
- 348.1256115 g/mol
- Structure
-
- IUPAC Name
- 1-[4-methyl-3-(methylsulfamoyl)phenyl]-3-[2-(2-pyridyl)ethyl]urea
- InChI
- InChI=1S/C16H20N4O3S/c1-12-6-7-14(11-15(12)24(22,23)17-2)20-16(21)19-10-8-13-5-3-4-9-18-13/h3-7,9,11,17H,8,10H2,1-2H3,(H2,19,20,21)
- InChI Key
- MNIBOTDMDOKZCO-UHFFFAOYSA-N
- SMILES
- CNS(=O)(=O)c1cc(NC(=O)NCCc2ccccn2)ccc1C
- Source
- ZINC000043691927
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 100.19 Å2 | LogP | 1.416 |
| LogS | -3.618 | LogD | 1.478 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.956 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.904 | Caco-2 | -4.816 |
| MDCK | -5.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.06 | PPB | 70.848 |
| VD | 0.281 | Fu | 0.699 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.368 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.56 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.068 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.388 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 2.552 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.171 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.682 | Skin Sensitization | 0.453 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.062 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.366 | IGC50 | 1.856 |
| LC50FM | 2.326 | LC50DM | 1.46 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.249 |
| NR-AhR | 0.12 | NR-Aromatase | 0.095 |
| NR-ER | 0.317 | NR-ER-LBD | 0.236 |
| NR-PPAR-gamma | 0.353 | SR-ARE | 0.13 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.037 |
| SR-MMP | 0.022 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.