Compound information
- Natural Products
- ZC2658198
- Molecular Formula
- C22H21N5O3
- Molecular Weight
- 403.164439532 g/mol
- Structure
-
- IUPAC Name
- 4-(6-nitro-3-pyridyl)-N-(4-phenylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C22H21N5O3/c28-22(24-19-8-6-18(7-9-19)17-4-2-1-3-5-17)26-14-12-25(13-15-26)20-10-11-21(23-16-20)27(29)30/h1-11,16H,12-15H2,(H,24,28)
- InChI Key
- CKYLOXNCYQDTQJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(-c2ccccc2)cc1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
- Source
- ZINC000058002862
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.61 Å2 | LogP | 3.68 |
| LogS | -5.758 | LogD | 3.98 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.087 | Pgp substrate | 0.979 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.71 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 99.088 |
| VD | 0.994 | Fu | 1.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.531 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.65 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.797 |
| CYP2C9 substrate | 0.559 | CYP2D6 inhibitor | 0.097 |
| CYP2D6 substrate | 0.941 | CYP2E1 substrate | 0.828 |
| CYP3A4 inhibitor | 0.132 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.426 | CL | 2.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.881 | Hepatotoxicity | 0.894 |
| Mutagenicity | 0.348 | Rat Oral Acute Toxicity | 0.697 |
| FDAMDD | 0.611 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.009 | Respiratory Toxicity | 0.74 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.146 | IGC50 | 4.481 |
| LC50FM | -2.0 | LC50DM | -6.631 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.79 | NR-AR-LBD | 0.265 |
| NR-AhR | 0.873 | NR-Aromatase | 0.096 |
| NR-ER | 0.832 | NR-ER-LBD | 0.672 |
| NR-PPAR-gamma | 0.748 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.269 |
| SR-MMP | 0.882 | SR-p53 | 0.793 |
Similar covalent drugs
No similar covalent drugs found for this compound.