Compound information
- Natural Products
- ZC2887643
- Molecular Formula
- C21H17N3O2S
- Molecular Weight
- 375.104147784 g/mol
- Structure
-
- IUPAC Name
- (E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(p-tolyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C21H17N3O2S/c1-14-3-7-16(8-4-14)19-13-27-21(23-19)24-20(25)17(12-22)11-15-5-9-18(26-2)10-6-15/h3-11,13H,1-2H3,(H,23,24,25)/b17-11+
- InChI Key
- NGZIKVVEQLQPJA-GZTJUZNOSA-N
- SMILES
- COc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1
- Source
- ZINC000000947000
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.01 Å2 | LogP | 4.978 |
| LogS | -6.117 | LogD | 4.963 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.614 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.99 |
| F30 % | 0.849 | Caco-2 | -4.761 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 99.118 |
| VD | 0.391 | Fu | 2.234 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.892 | CYP1A2 substrate | 0.745 |
| CYP2A6 substrate | 0.405 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.434 | CYP2C19 substrate | 0.855 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.942 |
| CYP2C9 substrate | 0.602 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.926 | CYP2E1 substrate | 0.331 |
| CYP3A4 inhibitor | 0.521 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.286 | CL | 8.855 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.103 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.84 | Skin Sensitization | 0.601 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.034 | Respiratory Toxicity | 0.252 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.732 | IGC50 | 4.311 |
| LC50FM | 5.196 | LC50DM | 6.721 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.319 | NR-AR-LBD | 0.668 |
| NR-AhR | 0.968 | NR-Aromatase | 0.756 |
| NR-ER | 0.911 | NR-ER-LBD | 0.798 |
| NR-PPAR-gamma | 0.973 | SR-ARE | 0.972 |
| SR-ATAD5 | 0.965 | SR-HSE | 0.855 |
| SR-MMP | 0.96 | SR-p53 | 0.975 |
Similar covalent drugs
No similar covalent drugs found for this compound.