Compound information
- Natural Products
- ZC294121
- Molecular Formula
- C11H12N4O
- Molecular Weight
- 216.101111004 g/mol
- Structure
-
- IUPAC Name
- N-(1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
- InChI
- InChI=1S/C11H12N4O/c1-4-10(16)13-8-5-9-7(2)14-15(3)11(9)12-6-8/h4-6H,1H2,2-3H3,(H,13,16)
- InChI Key
- OIYBEWZGHZSXPH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cnc2c(c1)c(C)nn2C
- Source
- ZINC000037008394
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.81 Å2 | LogP | 1.273 |
| LogS | -2.29 | LogD | 2.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.124 | Pgp substrate | 0.084 |
| HIA | 0.962 | F20 % | 0.955 |
| F30 % | 0.674 | Caco-2 | -4.635 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 86.558 |
| VD | 0.897 | Fu | 0.625 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.785 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.637 |
| CYP2C8 substrate | 0.518 | CYP2C9 inhibitor | 0.007 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.512 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.936 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.477 | CL | 11.04 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.338 |
| Mutagenicity | 0.982 | Rat Oral Acute Toxicity | 0.536 |
| FDAMDD | 0.937 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.088 | Respiratory Toxicity | 0.88 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.429 | IGC50 | 2.913 |
| LC50FM | 1.771 | LC50DM | 2.198 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.463 |
| NR-AhR | 0.682 | NR-Aromatase | 0.027 |
| NR-ER | 0.339 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.707 |
| SR-ATAD5 | 0.661 | SR-HSE | 0.202 |
| SR-MMP | 0.024 | SR-p53 | 0.165 |
Similar covalent drugs
No similar covalent drugs found for this compound.