Compound information
- Natural Products
- ZC2408631
- Molecular Formula
- C23H23N5O2
- Molecular Weight
- 401.185174976 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-[3-(3-pyridylcarbamoyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C23H23N5O2/c29-22(25-20-8-5-11-24-17-20)18-6-4-7-19(16-18)26-23(30)28-14-12-27(13-15-28)21-9-2-1-3-10-21/h1-11,16-17H,12-15H2,(H,25,29)(H,26,30)
- InChI Key
- ZSNJTZYMIMEVCI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)c1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1
- Source
- ZINC000071282132
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| 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 | 3.015 |
| LogS | -4.492 | LogD | 3.089 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.112 | Pgp substrate | 0.506 |
| HIA | 0.961 | F20 % | 0.981 |
| F30 % | 0.318 | Caco-2 | -5.258 |
| MDCK | -5.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 97.233 |
| VD | 0.984 | Fu | 1.674 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.44 | CYP1A2 substrate | 0.703 |
| CYP2A6 substrate | 0.339 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.734 | CYP2C19 substrate | 0.673 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.944 |
| CYP2C9 substrate | 0.038 | CYP2D6 inhibitor | 0.475 |
| CYP2D6 substrate | 0.825 | CYP2E1 substrate | 0.635 |
| CYP3A4 inhibitor | 0.586 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.914 | CL | 3.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.911 | Hepatotoxicity | 0.761 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.538 |
| FDAMDD | 0.397 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.365 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.654 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.455 | IGC50 | 3.603 |
| LC50FM | -4.564 | LC50DM | -7.871 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.527 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.958 | NR-Aromatase | 0.064 |
| NR-ER | 0.854 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.446 | SR-ARE | 0.917 |
| SR-ATAD5 | 0.76 | SR-HSE | 0.347 |
| SR-MMP | 0.853 | SR-p53 | 0.696 |
Similar covalent drugs
No similar covalent drugs found for this compound.