Compound information
- Natural Products
- ZC375778
- Molecular Formula
- C16H20N4O2
- Molecular Weight
- 300.15862588 g/mol
- Structure
-
- IUPAC Name
- N-ethyl-N-[2-[(1-methylindazol-3-yl)methylamino]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C16H20N4O2/c1-4-16(22)20(5-2)11-15(21)17-10-13-12-8-6-7-9-14(12)19(3)18-13/h4,6-9H,1,5,10-11H2,2-3H3,(H,17,21)
- InChI Key
- XFXPDKTYRWVFLO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N(CC)CC(=O)NCc1nn(C)c2ccccc12
- Source
- ZINC000907378257
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.23 Å2 | LogP | 0.99 |
| LogS | -2.397 | LogD | 1.505 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.243 | Pgp substrate | 0.934 |
| HIA | 0.96 | F20 % | 0.01 |
| F30 % | 0.062 | Caco-2 | -4.641 |
| MDCK | -4.982 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 86.438 |
| VD | 0.79 | Fu | 0.546 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.272 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.662 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.752 | CYP2E1 substrate | 0.305 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.776 | CL | 8.105 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.754 |
| Mutagenicity | 0.584 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.685 | Skin Sensitization | 0.882 |
| Carcinogenicity | 0.651 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.476 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.097 | IGC50 | 2.995 |
| LC50FM | 3.522 | LC50DM | 2.867 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.613 |
| NR-AhR | 0.272 | NR-Aromatase | 0.024 |
| NR-ER | 0.21 | NR-ER-LBD | 0.326 |
| NR-PPAR-gamma | 0.784 | SR-ARE | 0.277 |
| SR-ATAD5 | 0.587 | SR-HSE | 0.381 |
| SR-MMP | 0.009 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.