Compound information
- Natural Products
- ZC3226908
- Molecular Formula
- C24H20N2O4S
- Molecular Weight
- 432.11437812 g/mol
- Structure
-
- IUPAC Name
- ethyl 2-[[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]amino]-5-phenyl-thiophene-3-carboxylate
- InChI
- InChI=1S/C24H20N2O4S/c1-3-30-24(28)20-14-21(17-7-5-4-6-8-17)31-23(20)26-22(27)18(15-25)13-16-9-11-19(29-2)12-10-16/h4-14H,3H2,1-2H3,(H,26,27)/b18-13+
- InChI Key
- KTMUIFTZEJBYIQ-QGOAFFKASA-N
- SMILES
- CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)/C(C#N)=C/c1ccc(OC)cc1
- Source
- ZINC000000942096
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 88.42 Å2 | LogP | 5.203 |
| LogS | -6.712 | LogD | 3.663 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.912 | Pgp substrate | 0.001 |
| HIA | 0.958 | F20 % | 0.974 |
| F30 % | 0.113 | Caco-2 | -5.334 |
| MDCK | -4.746 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 97.443 |
| VD | 0.46 | Fu | 2.294 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.907 | CYP1A2 substrate | 0.656 |
| CYP2A6 substrate | 0.386 | CYP2B6 substrate | 0.735 |
| CYP2C19 inhibitor | 0.704 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.643 | CYP2C9 inhibitor | 0.948 |
| CYP2C9 substrate | 0.413 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.413 | CYP2E1 substrate | 0.211 |
| CYP3A4 inhibitor | 0.698 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.546 | CL | 8.701 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.698 | Skin Sensitization | 0.901 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.12 | IGC50 | 4.407 |
| LC50FM | 5.207 | LC50DM | 5.901 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.325 | NR-AR-LBD | 0.791 |
| NR-AhR | 0.972 | NR-Aromatase | 0.803 |
| NR-ER | 0.889 | NR-ER-LBD | 0.805 |
| NR-PPAR-gamma | 0.976 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.975 | SR-HSE | 0.82 |
| SR-MMP | 0.902 | SR-p53 | 0.982 |
Similar covalent drugs
No similar covalent drugs found for this compound.