Compound information
- Natural Products
- ZC2759907
- Molecular Formula
- C25H25N5O2
- Molecular Weight
- 427.20082504 g/mol
- Structure
-
- IUPAC Name
- 4-(imidazo[1,2-a]pyridin-2-ylmethyl)-N-(2-phenoxyphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C25H25N5O2/c31-25(27-22-10-4-5-11-23(22)32-21-8-2-1-3-9-21)29-16-14-28(15-17-29)18-20-19-30-13-7-6-12-24(30)26-20/h1-13,19H,14-18H2,(H,27,31)
- InChI Key
- VUBFGGFVRZTPCX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Oc1ccccc1)N1CCN(Cc2cn3ccccc3n2)CC1
- Source
- ZINC000040099116
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 5 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.11 Å2 | LogP | 3.807 |
| LogS | -4.437 | LogD | 3.923 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.641 |
| HIA | 0.962 | F20 % | 0.943 |
| F30 % | 0.899 | Caco-2 | -4.649 |
| MDCK | -4.948 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 82.528 |
| VD | 1.24 | Fu | 1.302 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.77 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.385 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.911 | CYP2C19 substrate | 0.481 |
| CYP2C8 substrate | 0.701 | CYP2C9 inhibitor | 0.963 |
| CYP2C9 substrate | 0.417 | CYP2D6 inhibitor | 0.529 |
| CYP2D6 substrate | 0.974 | CYP2E1 substrate | 0.806 |
| CYP3A4 inhibitor | 0.316 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.847 | CL | 8.746 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.863 | Hepatotoxicity | 0.726 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.684 |
| FDAMDD | 0.661 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.224 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.771 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.211 | IGC50 | 4.079 |
| LC50FM | -1.354 | LC50DM | -8.649 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.766 | NR-Aromatase | 0.044 |
| NR-ER | 0.502 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.91 |
| SR-ATAD5 | 0.536 | SR-HSE | 0.381 |
| SR-MMP | 0.024 | SR-p53 | 0.292 |
Similar covalent drugs
No similar covalent drugs found for this compound.