Compound information
- Natural Products
- ZC2140209
- Molecular Formula
- C13H8Cl2N2O3S
- Molecular Weight
- 341.963268476 g/mol
- Structure
-
- IUPAC Name
- (E)-4-[[4-(3,4-dichlorophenyl)thiazol-2-yl]amino]-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C13H8Cl2N2O3S/c14-8-2-1-7(5-9(8)15)10-6-21-13(16-10)17-11(18)3-4-12(19)20/h1-6H,(H,19,20)(H,16,17,18)/b4-3+
- InChI Key
- UAULQPZMFYZMKH-ONEGZZNKSA-N
- SMILES
- O=C(O)/C=C/C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
- Source
- ZINC000002114742
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.29 Å2 | LogP | 4.243 |
| LogS | -4.684 | LogD | 3.545 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.268 | Pgp substrate | 0.002 |
| HIA | 0.945 | F20 % | 0.991 |
| F30 % | 0.886 | Caco-2 | -4.737 |
| MDCK | -4.901 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 99.143 |
| VD | 0.312 | Fu | 2.241 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.133 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.517 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.062 | CYP2C19 substrate | 0.519 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.544 |
| CYP2C9 substrate | 0.973 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.292 | CYP2E1 substrate | 0.358 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.9 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.451 | CL | 0.198 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.734 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.048 | Skin Sensitization | 0.602 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.516 | Respiratory Toxicity | 0.246 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.09 | IGC50 | 3.016 |
| LC50FM | 5.106 | LC50DM | 4.876 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.48 | NR-AR-LBD | 0.508 |
| NR-AhR | 0.92 | NR-Aromatase | 0.041 |
| NR-ER | 0.594 | NR-ER-LBD | 0.628 |
| NR-PPAR-gamma | 0.905 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.849 | SR-HSE | 0.145 |
| SR-MMP | 0.965 | SR-p53 | 0.568 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.