Compound information
- Natural Products
- ZC860376
- Molecular Formula
- C17H19N5O3
- Molecular Weight
- 341.148789468 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H19N5O3/c23-17(19-15-3-5-16(6-4-15)22(24)25)21-10-8-20(9-11-21)13-14-2-1-7-18-12-14/h1-7,12H,8-11,13H2,(H,19,23)
- InChI Key
- WAQLZYPDNPRHHX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000013324351
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| 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 | 1.521 |
| LogS | -2.681 | LogD | 2.382 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.187 | Pgp substrate | 0.92 |
| HIA | 0.963 | F20 % | 0.974 |
| F30 % | 0.843 | Caco-2 | -4.939 |
| MDCK | -5.1 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.244 | PPB | 58.288 |
| VD | 1.049 | Fu | 0.38 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.146 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.907 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.434 | CYP2C19 substrate | 0.873 |
| CYP2C8 substrate | 0.863 | CYP2C9 inhibitor | 0.531 |
| CYP2C9 substrate | 0.919 | CYP2D6 inhibitor | 0.612 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.779 |
| CYP3A4 inhibitor | 0.08 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 9.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.952 | Hepatotoxicity | 0.867 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.831 |
| FDAMDD | 0.558 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.211 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.826 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.406 | IGC50 | 2.836 |
| LC50FM | 1.324 | LC50DM | -3.735 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.372 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.801 | NR-Aromatase | 0.025 |
| NR-ER | 0.349 | NR-ER-LBD | 0.391 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.174 |
| SR-MMP | 0.057 | SR-p53 | 0.17 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.