Compound information
- Natural Products
- ZC2939397
- Molecular Formula
- C20H18ClFN4OS
- Molecular Weight
- 416.087388096 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-chlorophenyl)thiazol-2-yl]-N-(3-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H18ClFN4OS/c21-15-6-4-14(5-7-15)18-13-28-20(24-18)26-10-8-25(9-11-26)19(27)23-17-3-1-2-16(22)12-17/h1-7,12-13H,8-11H2,(H,23,27)
- InChI Key
- YRBUVYZMYKXQMA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
- Source
- ZINC000004967123
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 5.202 |
| LogS | -5.832 | LogD | 5.054 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.978 | Pgp substrate | 0.042 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.985 | Caco-2 | -4.623 |
| MDCK | -4.902 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 98.992 |
| VD | 1.709 | Fu | 1.985 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.849 |
| CYP2A6 substrate | 0.402 | CYP2B6 substrate | 0.725 |
| CYP2C19 inhibitor | 0.901 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.913 | CYP2C9 inhibitor | 0.837 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.304 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.717 |
| CYP3A4 inhibitor | 0.526 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.141 | CL | 3.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.81 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.558 | Skin Sensitization | 0.907 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.897 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.904 | IGC50 | 3.975 |
| LC50FM | -2.876 | LC50DM | -4.474 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.775 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.89 | NR-Aromatase | 0.088 |
| NR-ER | 0.781 | NR-ER-LBD | 0.5 |
| NR-PPAR-gamma | 0.82 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.183 |
| SR-MMP | 0.938 | SR-p53 | 0.733 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.