Compound information
- Natural Products
- ZC483729
- Molecular Formula
- C18H21N5O2
- Molecular Weight
- 339.169524912 g/mol
- Structure
-
- IUPAC Name
- N-[2-oxo-2-(3-pyridylamino)ethyl]-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N5O2/c24-17(21-15-5-4-8-19-13-15)14-20-18(25)23-11-9-22(10-12-23)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,20,25)(H,21,24)
- InChI Key
- YFRGGQLWCSFOAC-UHFFFAOYSA-N
- SMILES
- O=C(CNC(=O)N1CCN(c2ccccc2)CC1)Nc1cccnc1
- Source
- ZINC000044920341
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.57 Å2 | LogP | 1.117 |
| LogS | -2.453 | LogD | 1.633 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.99 |
| HIA | 0.954 | F20 % | 0.987 |
| F30 % | 0.102 | Caco-2 | -4.995 |
| MDCK | -5.537 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.042 | PPB | 87.524 |
| VD | 0.536 | Fu | 0.621 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.033 | CYP1A2 substrate | 0.611 |
| CYP2A6 substrate | 0.656 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.523 |
| CYP2C9 substrate | 0.672 | CYP2D6 inhibitor | 0.313 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.668 |
| CYP3A4 inhibitor | 0.476 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 4.892 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.315 | Hepatotoxicity | 0.803 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.495 |
| FDAMDD | 0.178 | Skin Sensitization | 0.956 |
| Carcinogenicity | 0.13 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.14 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.098 | IGC50 | 2.466 |
| LC50FM | -3.072 | LC50DM | -8.41 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.273 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.751 | NR-Aromatase | 0.024 |
| NR-ER | 0.632 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.266 | SR-ARE | 0.785 |
| SR-ATAD5 | 0.632 | SR-HSE | 0.151 |
| SR-MMP | 0.027 | SR-p53 | 0.134 |
Similar covalent drugs
No similar covalent drugs found for this compound.