Compound information
- Natural Products
- ZC101402
- Molecular Formula
- C13H14N4O2
- Molecular Weight
- 258.111675688 g/mol
- Structure
-
- IUPAC Name
- ethyl (E,4Z)-2-cyano-4-(3,8-dihydro-2H-imidazo[1,2-a]pyrimidin-5-ylidene)but-2-enoate
- InChI
- InChI=1S/C13H14N4O2/c1-2-19-12(18)10(9-14)3-4-11-5-6-15-13-16-7-8-17(11)13/h3-6H,2,7-8H2,1H3,(H,15,16)/b10-3+,11-4-
- InChI Key
- KYCCQEPHQYGGBL-RGXGGPSXSA-N
- SMILES
- CCOC(=O)/C(C#N)=C/C=C1/C=CNC2=NCCN21
- Source
- ZINC000017217733
Warheads
- Acrylate
-
- Michael Acceptor
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 77.72 Å2 | LogP | 2.342 |
| LogS | -2.806 | LogD | 0.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.878 | Pgp substrate | 0.012 |
| HIA | 0.945 | F20 % | 0.987 |
| F30 % | 0.701 | Caco-2 | -5.806 |
| MDCK | -4.738 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 39.903 |
| VD | 0.867 | Fu | 0.307 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.666 |
| CYP2A6 substrate | 0.314 | CYP2B6 substrate | 0.497 |
| CYP2C19 inhibitor | 0.052 | CYP2C19 substrate | 0.696 |
| CYP2C8 substrate | 0.534 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.075 | CYP2D6 inhibitor | 0.091 |
| CYP2D6 substrate | 0.176 | CYP2E1 substrate | 0.361 |
| CYP3A4 inhibitor | 0.428 | CYP3A4 substrate | 0.414 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.851 | CL | 8.526 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.171 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.967 |
| FDAMDD | 0.485 | Skin Sensitization | 0.861 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.604 | Respiratory Toxicity | 0.666 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.395 | IGC50 | 2.547 |
| LC50FM | 3.259 | LC50DM | 5.252 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.118 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.029 | NR-Aromatase | 0.029 |
| NR-ER | 0.134 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.797 | SR-ARE | 0.969 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.854 |
| SR-MMP | 0.009 | SR-p53 | 0.992 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.