Compound information
- Natural Products
- ZC2397762
- Molecular Formula
- C23H23N5O2
- Molecular Weight
- 401.185174976 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-[3-(4-pyridylcarbamoyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C23H23N5O2/c29-22(25-19-9-11-24-12-10-19)18-5-4-6-20(17-18)26-23(30)28-15-13-27(14-16-28)21-7-2-1-3-8-21/h1-12,17H,13-16H2,(H,26,30)(H,24,25,29)
- InChI Key
- BFNHFUKPJRZHHO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)c1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1
- Source
- ZINC000071283832
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 | 2.842 |
| LogS | -4.812 | LogD | 3.119 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.252 | Pgp substrate | 0.591 |
| HIA | 0.966 | F20 % | 0.988 |
| F30 % | 0.521 | Caco-2 | -5.237 |
| MDCK | -5.554 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 97.09 |
| VD | 0.963 | Fu | 1.467 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.755 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.335 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.841 | CYP2C19 substrate | 0.671 |
| CYP2C8 substrate | 0.719 | CYP2C9 inhibitor | 0.945 |
| CYP2C9 substrate | 0.051 | CYP2D6 inhibitor | 0.616 |
| CYP2D6 substrate | 0.853 | CYP2E1 substrate | 0.653 |
| CYP3A4 inhibitor | 0.684 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.894 | CL | 2.124 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.932 | Hepatotoxicity | 0.887 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.58 |
| FDAMDD | 0.541 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.381 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.889 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.432 | IGC50 | 3.582 |
| LC50FM | -4.873 | LC50DM | -7.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.956 | NR-Aromatase | 0.082 |
| NR-ER | 0.852 | NR-ER-LBD | 0.473 |
| NR-PPAR-gamma | 0.457 | SR-ARE | 0.92 |
| SR-ATAD5 | 0.774 | SR-HSE | 0.439 |
| SR-MMP | 0.837 | SR-p53 | 0.749 |
Similar covalent drugs
No similar covalent drugs found for this compound.