Compound information
- Natural Products
- ZC3091365
- Molecular Formula
- C20H14ClN3OS
- Molecular Weight
- 379.054610748 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(4-chlorophenyl)-2-cyano-N-[4-(p-tolyl)thiazol-2-yl]prop-2-enamide
- InChI
- InChI=1S/C20H14ClN3OS/c1-13-2-6-15(7-3-13)18-12-26-20(23-18)24-19(25)16(11-22)10-14-4-8-17(21)9-5-14/h2-10,12H,1H3,(H,23,24,25)/b16-10+
- InChI Key
- ZCUFTXSGNOLMDY-MHWRWJLKSA-N
- SMILES
- Cc1ccc(-c2csc(NC(=O)/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1
- Source
- ZINC000004599539
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 | 0.865 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.99 |
| F30 % | 0.952 | Caco-2 | -4.77 |
| MDCK | -4.738 |
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 | 0.987 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.507 | CYP2B6 substrate | 0.738 |
| CYP2C19 inhibitor | 0.606 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.896 | CYP2C9 inhibitor | 0.852 |
| CYP2C9 substrate | 0.551 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.318 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 7.716 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.032 |
| FDAMDD | 0.736 | Skin Sensitization | 0.179 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.173 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.396 | IGC50 | 4.103 |
| LC50FM | 5.303 | LC50DM | 6.698 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.625 |
| NR-AhR | 0.97 | NR-Aromatase | 0.806 |
| NR-ER | 0.893 | NR-ER-LBD | 0.793 |
| NR-PPAR-gamma | 0.979 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.956 | SR-HSE | 0.9 |
| SR-MMP | 0.968 | SR-p53 | 0.978 |
Similar covalent drugs
No similar covalent drugs found for this compound.