Compound information
- Natural Products
- ZC3029170
- Molecular Formula
- C21H18BrN3O2S
- Molecular Weight
- 455.030309916 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-bromophenyl)-5-methyl-thiazol-2-yl]-4-[(prop-2-enoylamino)methyl]benzamide
- InChI
- InChI=1S/C21H18BrN3O2S/c1-3-18(26)23-12-14-4-6-16(7-5-14)20(27)25-21-24-19(13(2)28-21)15-8-10-17(22)11-9-15/h3-11H,1,12H2,2H3,(H,23,26)(H,24,25,27)
- InChI Key
- ARVHLZXEKBHJBG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)cc1
- Source
- ZINC000059936207
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 71.09 Å2 | LogP | 4.456 |
| LogS | -5.079 | LogD | 4.697 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.956 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.818 | Caco-2 | -4.746 |
| MDCK | -4.852 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.075 | PPB | 97.777 |
| VD | 0.291 | Fu | 2.266 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.882 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.423 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.696 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.769 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.245 |
| CYP3A4 inhibitor | 0.371 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.188 | CL | 2.24 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.075 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.016 |
| FDAMDD | 0.262 | Skin Sensitization | 0.783 |
| Carcinogenicity | 0.411 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.031 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.791 | IGC50 | 4.55 |
| LC50FM | 4.92 | LC50DM | 5.977 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.294 | NR-AR-LBD | 0.513 |
| NR-AhR | 0.957 | NR-Aromatase | 0.143 |
| NR-ER | 0.769 | NR-ER-LBD | 0.648 |
| NR-PPAR-gamma | 0.96 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.666 |
| SR-MMP | 0.957 | SR-p53 | 0.849 |
Similar covalent drugs
No similar covalent drugs found for this compound.