Compound information
- Natural Products
- ZC3132980
- Molecular Formula
- C21H17ClN2OS
- Molecular Weight
- 380.075011844 g/mol
- Structure
-
- IUPAC Name
- (2E,4E)-N-[4-(3-chlorophenyl)-5-methyl-thiazol-2-yl]-5-phenyl-penta-2,4-dienamide
- InChI
- InChI=1S/C21H17ClN2OS/c1-15-20(17-11-7-12-18(22)14-17)24-21(26-15)23-19(25)13-6-5-10-16-8-3-2-4-9-16/h2-14H,1H3,(H,23,24,25)/b10-5+,13-6+
- InChI Key
- KDRJYMDATXSBOM-OTSXPSDFSA-N
- SMILES
- Cc1sc(NC(=O)/C=C/C=C/c2ccccc2)nc1-c1cccc(Cl)c1
- Source
- ZINC000001786349
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 5.552 |
| LogS | -5.517 | LogD | 5.38 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.002 |
| HIA | 0.97 | F20 % | 0.991 |
| F30 % | 0.952 | Caco-2 | -5.074 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 99.485 |
| VD | 0.507 | Fu | 2.612 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.931 | CYP1A2 substrate | 0.852 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.625 | CYP2C19 substrate | 0.879 |
| CYP2C8 substrate | 0.868 | CYP2C9 inhibitor | 0.738 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.809 |
| CYP2D6 substrate | 0.677 | CYP2E1 substrate | 0.425 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.953 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 4.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.238 | Skin Sensitization | 0.852 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.275 | Respiratory Toxicity | 0.192 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.907 | IGC50 | 4.521 |
| LC50FM | 6.615 | LC50DM | 6.081 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.278 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.982 | NR-Aromatase | 0.544 |
| NR-ER | 0.814 | NR-ER-LBD | 0.751 |
| NR-PPAR-gamma | 0.927 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.907 | SR-HSE | 0.58 |
| SR-MMP | 0.938 | SR-p53 | 0.525 |
Similar covalent drugs
No similar covalent drugs found for this compound.