Compound information
- Natural Products
- ZC2945867
- Molecular Formula
- C20H18ClFN4OS
- Molecular Weight
- 416.087388096 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)thiazol-2-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H18ClFN4OS/c21-15-3-7-17(8-4-15)23-19(27)25-9-11-26(12-10-25)20-24-18(13-28-20)14-1-5-16(22)6-2-14/h1-8,13H,9-12H2,(H,23,27)
- InChI Key
- CFOMGBSCFWFLTJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
- Source
- ZINC000001337214
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 | 5.14 |
| LogS | -5.826 | LogD | 4.759 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.984 | Pgp substrate | 0.053 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.98 | Caco-2 | -4.566 |
| MDCK | -4.82 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 99.169 |
| VD | 1.773 | Fu | 1.967 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.376 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.731 | CYP2C19 substrate | 0.789 |
| CYP2C8 substrate | 0.921 | CYP2C9 inhibitor | 0.823 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.09 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.249 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.107 | CL | 3.113 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.798 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.578 | Skin Sensitization | 0.378 |
| Carcinogenicity | 0.981 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.872 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.882 | IGC50 | 4.096 |
| LC50FM | -4.97 | LC50DM | -5.07 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.779 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.881 | NR-Aromatase | 0.138 |
| NR-ER | 0.778 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.84 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.237 |
| SR-MMP | 0.95 | SR-p53 | 0.809 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.