Compound information
- Natural Products
- ZC2042786
- Molecular Formula
- C25H24N6O3
- Molecular Weight
- 456.190988628 g/mol
- Structure
-
- IUPAC Name
- 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-prop-2-enoyl-3-piperidyl]purin-8-one
- InChI
- InChI=1S/C25H24N6O3/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/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
- InChI Key
- KSUDUUBCXJUFRL-GOSISDBHSA-N
- SMILES
- C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Source
- ZINC000220235733
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 | 3.069 |
| LogS | -4.251 | LogD | 3.047 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.034 |
| HIA | 0.959 | F20 % | 0.977 |
| F30 % | 0.924 | Caco-2 | -5.057 |
| MDCK | -5.161 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.216 | PPB | 94.582 |
| VD | 1.207 | Fu | 1.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.093 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.259 | CYP2B6 substrate | 0.491 |
| CYP2C19 inhibitor | 0.491 | CYP2C19 substrate | 0.463 |
| CYP2C8 substrate | 0.587 | CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.767 | CYP2E1 substrate | 0.542 |
| CYP3A4 inhibitor | 0.347 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.531 | CL | 4.076 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.989 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.52 |
| FDAMDD | 0.976 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.683 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.476 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.724 | IGC50 | 4.936 |
| LC50FM | -9.165 | LC50DM | -1.051 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.6 | NR-AR-LBD | 0.625 |
| NR-AhR | 0.408 | NR-Aromatase | 0.056 |
| NR-ER | 0.676 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.832 | SR-ARE | 0.895 |
| SR-ATAD5 | 0.87 | SR-HSE | 0.136 |
| SR-MMP | 0.042 | SR-p53 | 0.83 |