Compound information
- Natural Products
- ZC3162047
- Molecular Formula
- C24H25N3O2S
- Molecular Weight
- 419.16674804 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-tert-butylphenyl)thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C24H25N3O2S/c1-5-21(28)25-14-16-6-8-18(9-7-16)22(29)27-23-26-20(15-30-23)17-10-12-19(13-11-17)24(2,3)4/h5-13,15H,1,14H2,2-4H3,(H,25,28)(H,26,27,29)
- InChI Key
- YKVWOQIPFYBGQG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1
- Source
- ZINC000059936051
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 71.09 Å2 | LogP | 5.146 |
| LogS | -5.46 | LogD | 4.832 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.417 | Pgp substrate | 0.987 |
| HIA | 0.963 | F20 % | 0.602 |
| F30 % | 0.015 | Caco-2 | -4.791 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 99.646 |
| VD | 1.022 | Fu | 2.194 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.469 | CYP1A2 substrate | 0.589 |
| CYP2A6 substrate | 0.269 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.782 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.761 | CYP2C9 inhibitor | 0.901 |
| CYP2C9 substrate | 0.952 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.718 | CYP2E1 substrate | 0.094 |
| CYP3A4 inhibitor | 0.175 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.172 | CL | 3.489 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.246 | Hepatotoxicity | 0.529 |
| Mutagenicity | 0.133 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.324 | Skin Sensitization | 0.484 |
| Carcinogenicity | 0.147 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.046 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.451 | IGC50 | 4.941 |
| LC50FM | 4.493 | LC50DM | 5.664 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.337 | NR-AR-LBD | 0.445 |
| NR-AhR | 0.919 | NR-Aromatase | 0.246 |
| NR-ER | 0.79 | NR-ER-LBD | 0.825 |
| NR-PPAR-gamma | 0.974 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.833 | SR-HSE | 0.727 |
| SR-MMP | 0.956 | SR-p53 | 0.873 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.