Compound information
- Natural Products
- ZC2255177
- Molecular Formula
- C19H18ClN5O
- Molecular Weight
- 367.119987876 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chloroquinoxalin-2-yl)-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H18ClN5O/c20-17-18(23-16-9-5-4-8-15(16)22-17)24-10-12-25(13-11-24)19(26)21-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,26)
- InChI Key
- HCVNOYJRYAJBAB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2nc3ccccc3nc2Cl)CC1
- Source
- ZINC000002388145
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 3.823 |
| LogS | -5.481 | LogD | 3.671 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.303 | Pgp substrate | 0.061 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.971 | Caco-2 | -4.779 |
| MDCK | -4.797 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.017 | PPB | 96.673 |
| VD | 1.378 | Fu | 1.884 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.968 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.514 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.61 |
| CYP2C8 substrate | 0.706 | CYP2C9 inhibitor | 0.981 |
| CYP2C9 substrate | 0.676 | CYP2D6 inhibitor | 0.071 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.519 |
| CYP3A4 inhibitor | 0.103 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.596 | CL | 3.962 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.89 | Hepatotoxicity | 0.83 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.458 |
| FDAMDD | 0.373 | Skin Sensitization | 0.484 |
| Carcinogenicity | 0.941 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.925 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.402 | IGC50 | 3.76 |
| LC50FM | -3.352 | LC50DM | -6.904 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.571 | NR-AR-LBD | 0.411 |
| NR-AhR | 0.922 | NR-Aromatase | 0.055 |
| NR-ER | 0.644 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.78 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.727 | SR-HSE | 0.458 |
| SR-MMP | 0.622 | SR-p53 | 0.845 |
Similar covalent drugs
No similar covalent drugs found for this compound.