Compound information
- Natural Products
- ZC3156263
- Molecular Formula
- C21H21ClN4OS
- Molecular Weight
- 412.112459972 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(4-chlorophenyl)thiazol-2-yl]-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H21ClN4OS/c1-15-4-2-3-5-18(15)23-20(27)25-10-12-26(13-11-25)21-24-19(14-28-21)16-6-8-17(22)9-7-16/h2-9,14H,10-13H2,1H3,(H,23,27)
- InChI Key
- MDNQJHWMQYIBKS-UHFFFAOYSA-N
- SMILES
- Cc1ccccc1NC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
- Source
- ZINC000004967118
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 5.215 |
| LogS | -5.84 | LogD | 4.764 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.758 | Pgp substrate | 0.059 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.491 |
| MDCK | -4.868 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 99.632 |
| VD | 1.308 | Fu | 1.967 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.385 | CYP2B6 substrate | 0.699 |
| CYP2C19 inhibitor | 0.779 | CYP2C19 substrate | 0.738 |
| CYP2C8 substrate | 0.867 | CYP2C9 inhibitor | 0.923 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.484 |
| CYP3A4 inhibitor | 0.565 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.177 | CL | 2.94 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.525 | Hepatotoxicity | 0.933 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.056 |
| FDAMDD | 0.385 | Skin Sensitization | 0.844 |
| Carcinogenicity | 0.807 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.873 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.463 | IGC50 | 3.904 |
| LC50FM | 0.911 | LC50DM | -6.003 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.728 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.832 | NR-Aromatase | 0.068 |
| NR-ER | 0.765 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.799 | SR-ARE | 0.885 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.239 |
| SR-MMP | 0.917 | SR-p53 | 0.73 |
Similar covalent drugs
No similar covalent drugs found for this compound.