Inhibitor information
- Natural Products
- ZC101223
- Molecular Formula
- C13H14N4O2
- Molecular Weight
- 258.111675688 g/mol
- Structure
-
- IUPAC Name
- ethyl (Z,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-NPHMRBADSA-N
- SMILES
- CCOC(=O)/C(C#N)=C\C=C1\C=CNC2=NCCN21
- Source
- ZINC000017217730
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 | LogP | 2.543 |
| LogS | -2.948 | LogD | 1.165 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.856 | Pgp substrate | 0.021 |
| HIA | 0.62 | F20 % | 0.985 |
| F30 % | 0.068 | Caco-2 | -5.793 |
| MDCK | -5.398 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.52 | PPB | 81.162 |
| VD | 0.81 | Fu | 0.202 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.344 | CYP2B6 substrate | 0.502 |
| CYP2C19 inhibitor | 0.064 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.057 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.149 | CYP2E1 substrate | 0.308 |
| CYP3A4 inhibitor | 0.266 | CYP3A4 substrate | 0.441 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.792 | CL | 8.035 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.729 |
| Mutagenicity | 0.889 | Rat Oral Acute Toxicity | 0.983 |
| FDAMDD | 0.545 | Skin Sensitization | 0.929 |
| Carcinogenicity | 0.102 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.732 | Respiratory Toxicity | 0.804 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.04 | IGC50 | 1.755 |
| LC50FM | 3.213 | LC50DM | 5.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.495 |
| NR-AhR | 0.017 | NR-Aromatase | 0.01 |
| NR-ER | 0.094 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.395 | SR-ARE | 0.966 |
| SR-ATAD5 | 0.404 | SR-HSE | 0.14 |
| SR-MMP | 0.009 | SR-p53 | 0.99 |