Compound information
- Natural Products
- ZC2768767
- Molecular Formula
- C25H23N6O2
- Molecular Weight
- 439.188248976 g/mol
- Structure
-
- IUPAC Name
- 1-[5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,3,4,6-tetrahydropyridin-1-yl]prop-2-en-1-one
- InChI
- InChI=1S/C25H23N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16H,1,6-7,14-15H2,(H2,26,27,28)
- InChI Key
- LUJKQNVRNIZFQP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC[C](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
- Source
- ZINC001560410111
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.16 Å2 | LogP | 3.702 |
| LogS | -3.312 | LogD | 3.786 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.004 |
| HIA | 0.958 | F20 % | 0.987 |
| F30 % | 0.934 | Caco-2 | -5.158 |
| MDCK | -5.002 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.442 | PPB | 92.341 |
| VD | 1.286 | Fu | 2.01 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.118 | CYP2B6 substrate | 0.382 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.388 |
| CYP2C8 substrate | 0.515 | CYP2C9 inhibitor | 0.99 |
| CYP2C9 substrate | 0.799 | CYP2D6 inhibitor | 0.187 |
| CYP2D6 substrate | 0.919 | CYP2E1 substrate | 0.183 |
| CYP3A4 inhibitor | 0.205 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 8.694 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.988 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.57 | Rat Oral Acute Toxicity | 0.878 |
| FDAMDD | 0.953 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.564 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.446 | IGC50 | 4.954 |
| LC50FM | -5.923 | LC50DM | 0.594 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.414 | NR-AR-LBD | 0.82 |
| NR-AhR | 0.564 | NR-Aromatase | 0.057 |
| NR-ER | 0.701 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.91 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.845 | SR-HSE | 0.252 |
| SR-MMP | 0.104 | SR-p53 | 0.843 |