Compound information
- Natural Products
- ZC2051584
- Molecular Formula
- C25H23N6O3
- Molecular Weight
- 455.183163596 g/mol
- Structure
-
- IUPAC Name
- 6-amino-7-(4-phenoxyphenyl)-9-(1-prop-2-enoyl-2,3,4,6-tetrahydropyridin-5-yl)purin-8-one
- InChI
- InChI=1S/C25H23N6O3/c1-2-21(32)29-14-6-7-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16H,1,6-7,14-15H2,(H2,26,27,28)
- InChI Key
- TWNIYRJTRSHIDG-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC[C](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Source
- ZINC001560406234
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 34 | Ring Count | 5 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 108.27 Å2 | LogP | 2.871 |
| LogS | -4.419 | LogD | 3.046 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.968 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.985 |
| F30 % | 0.926 | Caco-2 | -5.115 |
| MDCK | -5.172 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.303 | PPB | 88.741 |
| VD | 1.023 | Fu | 1.695 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.147 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.244 | CYP2B6 substrate | 0.524 |
| CYP2C19 inhibitor | 0.811 | CYP2C19 substrate | 0.371 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.447 |
| CYP2C9 substrate | 0.892 | CYP2D6 inhibitor | 0.141 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.273 |
| CYP3A4 inhibitor | 0.154 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.733 | CL | 3.452 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.975 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.565 |
| FDAMDD | 0.962 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.94 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.274 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.08 | IGC50 | 5.394 |
| LC50FM | -8.8 | LC50DM | 0.543 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.507 | NR-AR-LBD | 0.652 |
| NR-AhR | 0.446 | NR-Aromatase | 0.049 |
| NR-ER | 0.621 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.849 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.854 | SR-HSE | 0.139 |
| SR-MMP | 0.029 | SR-p53 | 0.828 |
Similar covalent drugs
No similar covalent drugs found for this compound.