Compound information
- Natural Products
- ZC2396444
- Molecular Formula
- C19H19Cl2N5O
- Molecular Weight
- 403.096665588 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dichlorophenyl)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H19Cl2N5O/c20-14-9-15(21)11-16(10-14)23-19(27)25-7-5-24(6-8-25)12-17-13-26-4-2-1-3-18(26)22-17/h1-4,9-11,13H,5-8,12H2,(H,23,27)
- InChI Key
- MBJAWWROMVALBQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(Cc2cn3ccccc3n2)CC1
- Source
- ZINC000040096704
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 | 3.829 |
| LogS | -3.685 | LogD | 3.944 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.997 | Pgp substrate | 0.94 |
| HIA | 0.968 | F20 % | 0.985 |
| F30 % | 0.982 | Caco-2 | -4.853 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.468 | PPB | 96.656 |
| VD | 1.135 | Fu | 0.939 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.792 | CYP1A2 substrate | 0.674 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.427 |
| CYP2C19 inhibitor | 0.855 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.902 | CYP2C9 inhibitor | 0.657 |
| CYP2C9 substrate | 0.041 | CYP2D6 inhibitor | 0.607 |
| CYP2D6 substrate | 0.403 | CYP2E1 substrate | 0.072 |
| CYP3A4 inhibitor | 0.527 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.672 | CL | 8.16 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.912 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.316 |
| FDAMDD | 0.805 | Skin Sensitization | 0.388 |
| Carcinogenicity | 0.959 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.74 | IGC50 | 3.434 |
| LC50FM | -1.511 | LC50DM | -3.946 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.248 |
| NR-AhR | 0.814 | NR-Aromatase | 0.036 |
| NR-ER | 0.381 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.883 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.227 |
| SR-MMP | 0.018 | SR-p53 | 0.16 |
Similar covalent drugs
No similar covalent drugs found for this compound.