Compound information
- Natural Products
- ZC2409759
- Molecular Formula
- C18H21ClFN3O3S
- Molecular Weight
- 413.097618432 g/mol
- Structure
-
- IUPAC Name
- 3-[4-chloro-3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-[(3-fluorophenyl)methyl]urea
- InChI
- InChI=1S/C18H21ClFN3O3S/c1-4-23(12-13-6-5-7-14(20)10-13)18(24)21-15-8-9-16(19)17(11-15)27(25,26)22(2)3/h5-11H,4,12H2,1-3H3,(H,21,24)
- InChI Key
- VUNQAALDPTYOEN-UHFFFAOYSA-N
- SMILES
- CCN(Cc1cccc(F)c1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
- Source
- ZINC000040097284
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 | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 3.49 |
| LogS | -5.171 | LogD | 3.557 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.935 |
| HIA | 0.971 | F20 % | 0.99 |
| F30 % | 0.981 | Caco-2 | -4.964 |
| MDCK | -4.817 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.524 | PPB | 99.963 |
| VD | 1.766 | Fu | 1.493 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.156 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.959 |
| CYP2C8 substrate | 0.938 | CYP2C9 inhibitor | 0.941 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.937 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.963 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.364 | CL | 12.071 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.213 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.434 | Skin Sensitization | 0.853 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.766 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.88 | IGC50 | 3.867 |
| LC50FM | 4.506 | LC50DM | 5.676 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.21 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.682 | NR-Aromatase | 0.985 |
| NR-ER | 0.376 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.532 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.131 |
| SR-MMP | 0.947 | SR-p53 | 0.141 |
Similar covalent drugs
No similar covalent drugs found for this compound.