Compound information
- Natural Products
- ZC2524426
- Molecular Formula
- C28H30N6O4
- Molecular Weight
- 514.23285344 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-[4-[2-(dimethylamino)ethoxy]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C28H30N6O4/c1-6-25(35)30-19-8-7-9-20(15-19)34-26(36)14-18(2)22-17-29-28(32-27(22)34)31-23-11-10-21(16-24(23)37-5)38-13-12-33(3)4/h6-11,14-17H,1,12-13H2,2-5H3,(H,30,35)(H,29,31,32)
- InChI Key
- RGZXAQQHXALOBL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1
- Source
- ZINC000221258890
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 110.61 Å2 | LogP | 3.533 |
| LogS | -3.681 | LogD | 3.531 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.964 |
| HIA | 0.959 | F20 % | 0.986 |
| F30 % | 0.61 | Caco-2 | -5.009 |
| MDCK | -5.029 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.066 | PPB | 89.994 |
| VD | 0.805 | Fu | 1.465 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.326 | CYP1A2 substrate | 0.805 |
| CYP2A6 substrate | 0.277 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.032 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.912 | CYP2C9 inhibitor | 0.021 |
| CYP2C9 substrate | 0.556 | CYP2D6 inhibitor | 0.135 |
| CYP2D6 substrate | 0.916 | CYP2E1 substrate | 0.577 |
| CYP3A4 inhibitor | 0.636 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.463 | CL | 6.869 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.919 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.044 |
| FDAMDD | 0.94 | Skin Sensitization | 0.355 |
| Carcinogenicity | 0.849 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.818 | IGC50 | 3.871 |
| LC50FM | -1.62 | LC50DM | 3.497 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.464 | NR-AR-LBD | 0.716 |
| NR-AhR | 0.823 | NR-Aromatase | 0.38 |
| NR-ER | 0.673 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.864 | SR-ARE | 0.929 |
| SR-ATAD5 | 0.867 | SR-HSE | 0.557 |
| SR-MMP | 0.833 | SR-p53 | 0.956 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.