Compound information
- Natural Products
- ZC3095783
- Molecular Formula
- C20H14ClN3OS
- Molecular Weight
- 379.054610748 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[4-(4-chlorophenyl)thiazol-2-yl]-2-cyano-3-(p-tolyl)prop-2-enamide
- InChI
- InChI=1S/C20H14ClN3OS/c1-13-2-4-14(5-3-13)10-16(11-22)19(25)24-20-23-18(12-26-20)15-6-8-17(21)9-7-15/h2-10,12H,1H3,(H,23,24,25)/b16-10+
- InChI Key
- RCDSZXUSNLIUHG-MHWRWJLKSA-N
- SMILES
- Cc1ccc(/C=C(\C#N)C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
- Source
- ZINC000067190143
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.78 Å2 | LogP | 5.591 |
| LogS | -6.328 | LogD | 5.045 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.861 | Pgp substrate | 0.001 |
| HIA | 0.957 | F20 % | 0.99 |
| F30 % | 0.95 | Caco-2 | -4.725 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 98.88 |
| VD | 0.511 | Fu | 2.2 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.508 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.615 | CYP2C19 substrate | 0.877 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.854 |
| CYP2C9 substrate | 0.542 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.871 | CYP2E1 substrate | 0.318 |
| CYP3A4 inhibitor | 0.331 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 7.716 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.036 |
| FDAMDD | 0.724 | Skin Sensitization | 0.155 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.205 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.408 | IGC50 | 4.106 |
| LC50FM | 5.363 | LC50DM | 6.672 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.618 |
| NR-AhR | 0.969 | NR-Aromatase | 0.808 |
| NR-ER | 0.894 | NR-ER-LBD | 0.79 |
| NR-PPAR-gamma | 0.979 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.956 | SR-HSE | 0.9 |
| SR-MMP | 0.967 | SR-p53 | 0.978 |
Similar covalent drugs
No similar covalent drugs found for this compound.