Compound information
- Natural Products
- ZC2061662
- Molecular Formula
- C26H30N8O2
- Molecular Weight
- 486.2491722 g/mol
- Structure
-
- IUPAC Name
- 4-(2-pyridyl)-N-[4-[[4-(2-pyridyl)piperazine-1-carbonyl]amino]phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C26H30N8O2/c35-25(33-17-13-31(14-18-33)23-5-1-3-11-27-23)29-21-7-9-22(10-8-21)30-26(36)34-19-15-32(16-20-34)24-6-2-4-12-28-24/h1-12H,13-20H2,(H,29,35)(H,30,36)
- InChI Key
- XJGVFPJIMNWXCZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1)N1CCN(c2ccccn2)CC1
- Source
- ZINC000019075240
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 5 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 96.94 Å2 | LogP | 3.415 |
| LogS | -6.154 | LogD | 2.988 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.803 | Pgp substrate | 0.998 |
| HIA | 0.89 | F20 % | 0.961 |
| F30 % | 0.579 | Caco-2 | -5.253 |
| MDCK | -5.869 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 95.002 |
| VD | 1.128 | Fu | 1.648 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.233 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.661 | CYP2C19 substrate | 0.317 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.893 |
| CYP2C9 substrate | 0.639 | CYP2D6 inhibitor | 0.114 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.697 |
| CYP3A4 inhibitor | 0.061 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.887 | CL | 2.341 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.499 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.945 |
| FDAMDD | 0.501 | Skin Sensitization | 0.957 |
| Carcinogenicity | 0.914 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.888 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.12 | IGC50 | 3.133 |
| LC50FM | -19.941 | LC50DM | -19.289 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.659 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.778 | NR-Aromatase | 0.019 |
| NR-ER | 0.664 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.249 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.796 | SR-HSE | 0.144 |
| SR-MMP | 0.42 | SR-p53 | 0.707 |
Similar covalent drugs
No similar covalent drugs found for this compound.