Compound information
- Natural Products
- ZC2404766
- Molecular Formula
- C19H19Cl2N5O
- Molecular Weight
- 403.096665588 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)-4-(imidazo[1,2-a]pyridin-3-ylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19Cl2N5O/c20-16-5-4-14(11-17(16)21)23-19(27)25-9-7-24(8-10-25)13-15-12-22-18-3-1-2-6-26(15)18/h1-6,11-12H,7-10,13H2,(H,23,27)
- InChI Key
- MESMJUKNUGNDLQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cnc3ccccn23)CC1
- Source
- ZINC000090609427
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.88 Å2 | LogP | 3.624 |
| LogS | -3.96 | LogD | 3.806 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.943 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.902 |
| MDCK | -4.724 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.529 | PPB | 87.87 |
| VD | 1.633 | Fu | 0.741 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.723 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.785 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.874 | CYP2C9 inhibitor | 0.68 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.862 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.489 |
| CYP3A4 inhibitor | 0.236 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 8.199 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.979 | Hepatotoxicity | 0.942 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.395 |
| FDAMDD | 0.894 | Skin Sensitization | 0.732 |
| Carcinogenicity | 0.872 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.854 | IGC50 | 3.599 |
| LC50FM | -8.124 | LC50DM | -3.721 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.321 |
| NR-AhR | 0.811 | NR-Aromatase | 0.04 |
| NR-ER | 0.415 | NR-ER-LBD | 0.338 |
| NR-PPAR-gamma | 0.229 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.487 |
| SR-MMP | 0.034 | SR-p53 | 0.546 |
Similar covalent drugs
No similar covalent drugs found for this compound.