Compound information
- Natural Products
- ZC101455
- Molecular Formula
- C14H19N3O4
- Molecular Weight
- 293.137556088 g/mol
- Structure
-
- IUPAC Name
- diethyl (E,4Z)-2-cyano-4-(1-methylimidazolidin-2-ylidene)pent-2-enedioate
- InChI
- InChI=1S/C14H19N3O4/c1-4-20-13(18)10(9-15)8-11(14(19)21-5-2)12-16-6-7-17(12)3/h8,16H,4-7H2,1-3H3/b10-8+,12-11-
- InChI Key
- JJLZYGIOXDZSPC-GHGFDZLXSA-N
- SMILES
- CCOC(=O)C(/C=C(\C#N)C(=O)OCC)=C1/NCCN1C
- Source
- ZINC000072329881
Warheads
- Acrylate
-
- Michael Acceptor
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.66 Å2 | LogP | 1.976 |
| LogS | -2.224 | LogD | 0.84 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.058 | Pgp substrate | 0.015 |
| HIA | 0.966 | F20 % | 0.963 |
| F30 % | 0.73 | Caco-2 | -5.947 |
| MDCK | -4.706 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.119 | PPB | 58.044 |
| VD | 1.116 | Fu | 0.341 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.39 | CYP1A2 substrate | 0.517 |
| CYP2A6 substrate | 0.594 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.223 | CYP2C19 substrate | 0.523 |
| CYP2C8 substrate | 0.5 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.109 | CYP2D6 inhibitor | 0.538 |
| CYP2D6 substrate | 0.08 | CYP2E1 substrate | 0.177 |
| CYP3A4 inhibitor | 0.928 | CYP3A4 substrate | 0.738 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.784 | CL | 8.684 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.356 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.289 | Skin Sensitization | 0.715 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.875 | Respiratory Toxicity | 0.092 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.404 | IGC50 | 2.497 |
| LC50FM | 3.804 | LC50DM | 3.45 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.276 | NR-Aromatase | 0.059 |
| NR-ER | 0.165 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.767 | SR-ARE | 0.733 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.392 |
| SR-MMP | 0.012 | SR-p53 | 0.783 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.