Compound information
- Natural Products
- ZC1977333
- Molecular Formula
- C20H22ClN5O2
- Molecular Weight
- 399.146202624 g/mol
- Structure
-
- IUPAC Name
- N-(5-chloro-2-methoxy-phenyl)-4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22ClN5O2/c1-28-18-6-5-15(21)12-17(18)23-20(27)25-10-8-24(9-11-25)14-16-13-22-19-4-2-3-7-26(16)19/h2-7,12-13H,8-11,14H2,1H3,(H,23,27)
- InChI Key
- NDSCXDCABPJFNT-UHFFFAOYSA-N
- SMILES
- COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2cnc3ccccn23)CC1
- Source
- ZINC000090609437
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.11 Å2 | LogP | 2.993 |
| LogS | -3.443 | LogD | 3.442 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.985 | Pgp substrate | 0.972 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.978 | Caco-2 | -4.569 |
| MDCK | -5.061 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.73 | PPB | 78.461 |
| VD | 1.138 | Fu | 0.879 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.58 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.531 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.859 | CYP2C9 inhibitor | 0.226 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.138 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.531 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 8.615 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.971 | Hepatotoxicity | 0.718 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.472 |
| FDAMDD | 0.795 | Skin Sensitization | 0.164 |
| Carcinogenicity | 0.727 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.83 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.789 | IGC50 | 3.239 |
| LC50FM | -7.246 | LC50DM | -5.67 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.238 | NR-AR-LBD | 0.298 |
| NR-AhR | 0.804 | NR-Aromatase | 0.03 |
| NR-ER | 0.382 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.17 | SR-ARE | 0.87 |
| SR-ATAD5 | 0.465 | SR-HSE | 0.231 |
| SR-MMP | 0.013 | SR-p53 | 0.306 |
Similar covalent drugs
No similar covalent drugs found for this compound.