Compound information
- Natural Products
- ZC2296340
- Molecular Formula
- C20H16N2O4S
- Molecular Weight
- 380.083077992 g/mol
- Structure
-
- IUPAC Name
- [2-[(5-methyl-4-phenyl-thiazol-2-yl)amino]-2-oxo-ethyl] 4-formylbenzoate
- InChI
- InChI=1S/C20H16N2O4S/c1-13-18(15-5-3-2-4-6-15)22-20(27-13)21-17(24)12-26-19(25)16-9-7-14(11-23)8-10-16/h2-11H,12H2,1H3,(H,21,22,24)
- InChI Key
- KXQYYRFIZSTJJJ-UHFFFAOYSA-N
- SMILES
- Cc1sc(NC(=O)COC(=O)c2ccc(C=O)cc2)nc1-c1ccccc1
- Source
- ZINC000008332543
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.36 Å2 | LogP | 3.802 |
| LogS | -4.379 | LogD | 4.092 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.085 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.314 |
| F30 % | 0.227 | Caco-2 | -4.761 |
| MDCK | -4.657 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.202 | PPB | 95.95 |
| VD | 0.552 | Fu | 1.931 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.577 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.752 | CYP2C9 inhibitor | 0.985 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.862 | CYP2E1 substrate | 0.26 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.438 | CL | 10.011 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.394 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.063 | Skin Sensitization | 0.543 |
| Carcinogenicity | 0.484 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.761 | IGC50 | 4.121 |
| LC50FM | 4.748 | LC50DM | 4.894 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.798 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.914 | NR-Aromatase | 0.04 |
| NR-ER | 0.883 | NR-ER-LBD | 0.647 |
| NR-PPAR-gamma | 0.879 | SR-ARE | 0.571 |
| SR-ATAD5 | 0.888 | SR-HSE | 0.333 |
| SR-MMP | 0.934 | SR-p53 | 0.865 |
Similar covalent drugs
No similar covalent drugs found for this compound.