Compound information
- Natural Products
- ZC908852
- Molecular Formula
- C14H12N2O4S
- Molecular Weight
- 304.051777864 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[[4-(4-methoxyphenyl)thiazol-2-yl]amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C14H12N2O4S/c1-20-10-4-2-9(3-5-10)11-8-21-14(15-11)16-12(17)6-7-13(18)19/h2-8H,1H3,(H,18,19)(H,15,16,17)/b7-6+
- InChI Key
- NAIAOWDQMQXRQN-VOTSOKGWSA-N
- SMILES
- COc1ccc(-c2csc(NC(=O)/C=C/C(=O)O)n2)cc1
- Source
- ZINC000000172378
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.52 Å2 | LogP | 3.24 |
| LogS | -3.885 | LogD | 2.782 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.002 |
| HIA | 0.942 | F20 % | 0.926 |
| F30 % | 0.411 | Caco-2 | -4.68 |
| MDCK | -4.807 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 97.918 |
| VD | 0.293 | Fu | 1.906 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.308 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.394 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.075 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.614 | CYP2C9 inhibitor | 0.325 |
| CYP2C9 substrate | 0.836 | CYP2D6 inhibitor | 0.151 |
| CYP2D6 substrate | 0.416 | CYP2E1 substrate | 0.405 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.466 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.558 | CL | 1.518 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.198 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.119 | Skin Sensitization | 0.138 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.656 | Respiratory Toxicity | 0.39 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 2.124 |
| LC50FM | 4.706 | LC50DM | 4.149 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.514 | NR-AR-LBD | 0.441 |
| NR-AhR | 0.586 | NR-Aromatase | 0.033 |
| NR-ER | 0.628 | NR-ER-LBD | 0.558 |
| NR-PPAR-gamma | 0.828 | SR-ARE | 0.865 |
| SR-ATAD5 | 0.858 | SR-HSE | 0.094 |
| SR-MMP | 0.8 | SR-p53 | 0.449 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.