Compound information
- Natural Products
- ZC1969463
- Molecular Formula
- C21H28N4O3
- Molecular Weight
- 384.216140756 g/mol
- Structure
-
- IUPAC Name
- N-(2,5-diethoxyphenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H28N4O3/c1-3-27-18-7-8-20(28-4-2)19(14-18)23-21(26)25-12-10-24(11-13-25)16-17-6-5-9-22-15-17/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,23,26)
- InChI Key
- OKGYHDOYPPJKTJ-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(OCC)c(NC(=O)N2CCN(Cc3cccnc3)CC2)c1
- Source
- ZINC000040103915
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 2.505 |
| LogS | -3.317 | LogD | 3.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.627 | Pgp substrate | 0.801 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.927 | Caco-2 | -4.638 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.35 | PPB | 62.406 |
| VD | 1.296 | Fu | 0.512 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.189 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.722 | CYP2B6 substrate | 0.789 |
| CYP2C19 inhibitor | 0.613 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.75 | CYP2C9 inhibitor | 0.712 |
| CYP2C9 substrate | 0.992 | CYP2D6 inhibitor | 0.882 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.877 |
| CYP3A4 inhibitor | 0.726 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.575 | CL | 10.827 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.966 | Hepatotoxicity | 0.263 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.819 |
| FDAMDD | 0.152 | Skin Sensitization | 0.688 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.892 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.79 | IGC50 | 2.809 |
| LC50FM | 2.875 | LC50DM | -1.183 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.45 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.793 | NR-Aromatase | 0.061 |
| NR-ER | 0.389 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.389 | SR-HSE | 0.221 |
| SR-MMP | 0.035 | SR-p53 | 0.153 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.