Compound information
- Natural Products
- ZC1831085
- Molecular Formula
- C20H23N5O2
- Molecular Weight
- 365.185174976 g/mol
- Structure
-
- IUPAC Name
- N-[2,6-dimethyl-4-[(1-methylindazol-3-yl)methylcarbamoylamino]phenyl]acetamide
- InChI
- InChI=1S/C20H23N5O2/c1-12-9-15(10-13(2)19(12)22-14(3)26)23-20(27)21-11-17-16-7-5-6-8-18(16)25(4)24-17/h5-10H,11H2,1-4H3,(H,22,26)(H2,21,23,27)
- InChI Key
- JSQPODWJSASRKU-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1c(C)cc(NC(=O)NCc2nn(C)c3ccccc23)cc1C
- Source
- ZINC001875260034
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 88.05 Å2 | LogP | 1.543 |
| LogS | -3.021 | LogD | 2.458 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.404 |
| HIA | 0.958 | F20 % | 0.0 |
| F30 % | 0.129 | Caco-2 | -4.682 |
| MDCK | -5.776 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.877 | PPB | 97.023 |
| VD | 0.687 | Fu | 1.725 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.06 | CYP1A2 substrate | 0.812 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.71 |
| CYP2C19 inhibitor | 0.324 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.578 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.554 |
| CYP3A4 inhibitor | 0.472 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.595 | CL | 4.156 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.754 |
| Mutagenicity | 0.118 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.814 | Skin Sensitization | 0.057 |
| Carcinogenicity | 0.148 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.44 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.475 | IGC50 | 2.536 |
| LC50FM | 3.708 | LC50DM | 3.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.245 | NR-AR-LBD | 0.311 |
| NR-AhR | 0.813 | NR-Aromatase | 0.029 |
| NR-ER | 0.344 | NR-ER-LBD | 0.245 |
| NR-PPAR-gamma | 0.529 | SR-ARE | 0.158 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.034 |
| SR-MMP | 0.02 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.