Compound information
- Natural Products
- ZC2757192
- Molecular Formula
- C24H26N4O2S
- Molecular Weight
- 434.177647072 g/mol
- Structure
-
- IUPAC Name
- 4-[2-[2-methyl-4-(p-tolyl)thiazol-5-yl]acetyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C24H26N4O2S/c1-17-8-10-19(11-9-17)23-21(31-18(2)25-23)16-22(29)27-12-14-28(15-13-27)24(30)26-20-6-4-3-5-7-20/h3-11H,12-16H2,1-2H3,(H,26,30)
- InChI Key
- PFQDKDWZNBRFDN-UHFFFAOYSA-N
- SMILES
- Cc1ccc(-c2nc(C)sc2CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)cc1
- Source
- ZINC000032841772
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.54 Å2 | LogP | 3.271 |
| LogS | -3.913 | LogD | 3.446 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.957 | Pgp substrate | 0.993 |
| HIA | 0.981 | F20 % | 0.976 |
| F30 % | 0.871 | Caco-2 | -4.458 |
| MDCK | -5.42 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 98.09 |
| VD | 0.63 | Fu | 1.638 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.157 | CYP1A2 substrate | 0.81 |
| CYP2A6 substrate | 0.573 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.882 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.897 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.953 | CYP2E1 substrate | 0.355 |
| CYP3A4 inhibitor | 0.339 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.375 | CL | 4.602 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.808 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.321 |
| FDAMDD | 0.568 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.861 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.586 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.492 | IGC50 | 3.905 |
| LC50FM | -4.014 | LC50DM | -6.525 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.824 | NR-Aromatase | 0.026 |
| NR-ER | 0.695 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.486 | SR-ARE | 0.829 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.126 |
| SR-MMP | 0.07 | SR-p53 | 0.336 |
Similar covalent drugs
No similar covalent drugs found for this compound.