Compound information
- Natural Products
- ZC1863638
- Molecular Formula
- C20H23N5O2
- Molecular Weight
- 365.185174976 g/mol
- Structure
-
- IUPAC Name
- N-[2,6-dimethyl-3-[(1-methylindazol-6-yl)methylcarbamoylamino]phenyl]acetamide
- InChI
- InChI=1S/C20H23N5O2/c1-12-5-8-17(13(2)19(12)23-14(3)26)24-20(27)21-10-15-6-7-16-11-22-25(4)18(16)9-15/h5-9,11H,10H2,1-4H3,(H,23,26)(H2,21,24,27)
- InChI Key
- DEMSLFWQCKUHEU-UHFFFAOYSA-N
- SMILES
- CC(=O)Nc1c(C)ccc(NC(=O)NCc2ccc3cnn(C)c3c2)c1C
- Source
- ZINC000643441587
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 | 1.239 |
| LogS | -3.032 | LogD | 2.106 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.981 | Pgp substrate | 0.263 |
| HIA | 0.963 | F20 % | 0.064 |
| F30 % | 0.479 | Caco-2 | -4.889 |
| MDCK | -5.12 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 97.927 |
| VD | 0.698 | Fu | 1.389 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.532 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.563 | CYP2B6 substrate | 0.631 |
| CYP2C19 inhibitor | 0.098 | CYP2C19 substrate | 0.914 |
| CYP2C8 substrate | 0.943 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.293 |
| CYP3A4 inhibitor | 0.605 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.54 | CL | 4.489 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.746 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.222 |
| FDAMDD | 0.655 | Skin Sensitization | 0.613 |
| Carcinogenicity | 0.692 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.093 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.377 | IGC50 | 2.459 |
| LC50FM | -2.456 | LC50DM | 2.564 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.205 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.76 | NR-Aromatase | 0.034 |
| NR-ER | 0.357 | NR-ER-LBD | 0.297 |
| NR-PPAR-gamma | 0.671 | SR-ARE | 0.095 |
| SR-ATAD5 | 0.432 | SR-HSE | 0.035 |
| SR-MMP | 0.018 | SR-p53 | 0.068 |
Similar covalent drugs
No similar covalent drugs found for this compound.