Compound information
- Natural Products
- ZC2995239
- Molecular Formula
- C32H36N8O3
- Molecular Weight
- 580.291037012 g/mol
- Structure
-
- IUPAC Name
- N-[5-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-4-amino-pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C32H36N8O3/c1-3-28(42)36-26-19-22(9-14-27(26)43-25-7-5-4-6-8-25)30-29-31(33)34-20-35-32(29)40(37-30)24-12-10-23(11-13-24)39-17-15-38(16-18-39)21(2)41/h3-9,14,19-20,23-24H,1,10-13,15-18H2,2H3,(H,36,42)(H2,33,34,35)
- InChI Key
- FYICDSWKKFSYOM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
- Source
- ZINC000211343799
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 43 | Ring Count | 6 |
| Heteroatom Count | 11 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 131.5 Å2 | LogP | 3.767 |
| LogS | -3.611 | LogD | 3.425 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.974 |
| HIA | 0.964 | F20 % | 0.988 |
| F30 % | 0.938 | Caco-2 | -5.966 |
| MDCK | -5.533 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.145 | PPB | 76.305 |
| VD | 1.788 | Fu | 1.215 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.567 |
| CYP2A6 substrate | 0.091 | CYP2B6 substrate | 0.402 |
| CYP2C19 inhibitor | 0.145 | CYP2C19 substrate | 0.266 |
| CYP2C8 substrate | 0.467 | CYP2C9 inhibitor | 0.286 |
| CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.473 |
| CYP2D6 substrate | 0.727 | CYP2E1 substrate | 0.162 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.084 | CL | 6.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.667 |
| Mutagenicity | 0.208 | Rat Oral Acute Toxicity | 0.287 |
| FDAMDD | 0.966 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.33 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.861 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.302 | IGC50 | 3.742 |
| LC50FM | -25.622 | LC50DM | -5.161 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.655 |
| NR-AhR | 0.356 | NR-Aromatase | 0.019 |
| NR-ER | 0.403 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.662 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.125 |
| SR-MMP | 0.012 | SR-p53 | 0.726 |