Compound information
- Natural Products
- ZC594135
- Molecular Formula
- C19H23N5O2
- Molecular Weight
- 353.185174976 g/mol
- Structure
-
- IUPAC Name
- 4-benzyl-N-[2-oxo-2-(3-pyridylamino)ethyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N5O2/c25-18(22-17-7-4-8-20-13-17)14-21-19(26)24-11-9-23(10-12-24)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,21,26)(H,22,25)
- InChI Key
- PTNIGXCNTGJNEU-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)N1CCN(Cc2ccccc2)CC1)Nc1cccnc1
- Source
- ZINC000044900488
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.57 Å2 | LogP | 1.024 |
| LogS | -1.886 | LogD | 1.281 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.994 |
| HIA | 0.884 | F20 % | 0.531 |
| F30 % | 0.011 | Caco-2 | -5.539 |
| MDCK | -5.808 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.495 | PPB | 48.946 |
| VD | 0.842 | Fu | 0.396 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.791 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.69 | CYP2C19 substrate | 0.701 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.738 |
| CYP2C9 substrate | 0.449 | CYP2D6 inhibitor | 0.704 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.609 |
| CYP3A4 inhibitor | 0.112 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.935 | CL | 5.843 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.159 | Hepatotoxicity | 0.495 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.52 |
| FDAMDD | 0.265 | Skin Sensitization | 0.974 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.27 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.132 | IGC50 | 2.805 |
| LC50FM | -1.114 | LC50DM | -6.582 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.289 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.396 | NR-Aromatase | 0.018 |
| NR-ER | 0.371 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.684 |
| SR-ATAD5 | 0.377 | SR-HSE | 0.139 |
| SR-MMP | 0.009 | SR-p53 | 0.05 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.