Compound information
- Natural Products
- ZC560691
- Molecular Formula
- C18H22N4O2
- Molecular Weight
- 326.174275944 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindazol-3-yl)methyl]-1-prop-2-enoyl-piperidine-4-carboxamide
- InChI
- InChI=1S/C18H22N4O2/c1-3-17(23)22-10-8-13(9-11-22)18(24)19-12-15-14-6-4-5-7-16(14)21(2)20-15/h3-7,13H,1,8-12H2,2H3,(H,19,24)
- InChI Key
- MTTUTZNJAJNABQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)NCc2nn(C)c3ccccc23)CC1
- Source
- ZINC001875365215
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 67.23 Å2 | LogP | 0.74 |
| LogS | -2.264 | LogD | 1.769 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.355 | Pgp substrate | 0.783 |
| HIA | 0.958 | F20 % | 0.728 |
| F30 % | 0.525 | Caco-2 | -4.769 |
| MDCK | -5.22 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.634 | PPB | 79.455 |
| VD | 0.903 | Fu | 0.813 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.279 | CYP2C19 substrate | 0.583 |
| CYP2C8 substrate | 0.533 | CYP2C9 inhibitor | 0.082 |
| CYP2C9 substrate | 0.257 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.876 | CYP2E1 substrate | 0.21 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.436 | CL | 4.524 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.767 |
| Mutagenicity | 0.192 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.76 | Skin Sensitization | 0.392 |
| Carcinogenicity | 0.422 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.395 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.064 | IGC50 | 2.969 |
| LC50FM | -4.377 | LC50DM | -0.872 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.084 | NR-AR-LBD | 0.645 |
| NR-AhR | 0.199 | NR-Aromatase | 0.024 |
| NR-ER | 0.197 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.573 | SR-ARE | 0.434 |
| SR-ATAD5 | 0.608 | SR-HSE | 0.329 |
| SR-MMP | 0.008 | SR-p53 | 0.043 |
Similar covalent drugs
No similar covalent drugs found for this compound.