Compound information
- Natural Products
- ZC2947446
- Molecular Formula
- C21H21ClN4O2S
- Molecular Weight
- 428.107374592 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-chlorophenyl)thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H21ClN4O2S/c1-28-18-8-6-17(7-9-18)23-20(27)25-10-12-26(13-11-25)21-24-19(14-29-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,27)
- InChI Key
- ZANWZJJFZNPHNC-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1
- Source
- ZINC000012878222
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 57.7 Å2 | LogP | 4.98 |
| LogS | -5.842 | LogD | 4.506 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.474 | Pgp substrate | 0.15 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.969 | Caco-2 | -4.6 |
| MDCK | -4.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 98.681 |
| VD | 1.147 | Fu | 1.953 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.964 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.289 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.753 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.871 | CYP2C9 inhibitor | 0.934 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.462 |
| CYP3A4 inhibitor | 0.414 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.148 | CL | 3.873 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.912 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.406 | Skin Sensitization | 0.757 |
| Carcinogenicity | 0.965 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.524 | IGC50 | 4.035 |
| LC50FM | -3.638 | LC50DM | -7.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.817 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.865 | NR-Aromatase | 0.12 |
| NR-ER | 0.796 | NR-ER-LBD | 0.59 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.882 | SR-HSE | 0.211 |
| SR-MMP | 0.938 | SR-p53 | 0.824 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.