Compound information
- Natural Products
- ZC1515351
- Molecular Formula
- C18H23ClN4O3S
- Molecular Weight
- 410.117939276 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-[[4-(dimethylamino)phenyl]methyl]urea
- InChI
- InChI=1S/C18H23ClN4O3S/c1-22(2)15-8-5-13(6-9-15)12-20-18(24)21-14-7-10-16(19)17(11-14)27(25,26)23(3)4/h5-11H,12H2,1-4H3,(H2,20,21,24)
- InChI Key
- KJURLTMSWOJALZ-UHFFFAOYSA-N
- SMILES
- CN(C)c1ccc(CNC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1
- Source
- ZINC000040097281
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.75 Å2 | LogP | 2.934 |
| LogS | -4.413 | LogD | 3.173 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.972 |
| HIA | 0.954 | F20 % | 0.991 |
| F30 % | 0.908 | Caco-2 | -5.024 |
| MDCK | -5.235 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.022 | PPB | 100.123 |
| VD | 1.344 | Fu | 1.36 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.768 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.964 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.973 | CYP2C9 inhibitor | 0.91 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.617 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.981 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.244 | CL | 8.913 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.65 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.479 | Skin Sensitization | 0.981 |
| Carcinogenicity | 0.334 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.593 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.931 | IGC50 | 3.109 |
| LC50FM | 3.983 | LC50DM | 3.175 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.23 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.767 | NR-Aromatase | 0.905 |
| NR-ER | 0.439 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.635 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.477 | SR-HSE | 0.054 |
| SR-MMP | 0.559 | SR-p53 | 0.653 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.