Compound information
- Natural Products
- ZC2710105
- Molecular Formula
- C19H17Cl2N5O
- Molecular Weight
- 401.081015524 g/mol
- Structure
-
- IUPAC Name
- N-(4-chlorophenyl)-4-(3-chloroquinoxalin-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H17Cl2N5O/c20-13-5-7-14(8-6-13)22-19(27)26-11-9-25(10-12-26)18-17(21)23-15-3-1-2-4-16(15)24-18/h1-8H,9-12H2,(H,22,27)
- InChI Key
- JQTJFVLXWTUUBG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc3ccccc3nc2Cl)CC1
- Source
- ZINC000002576636
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 4.407 |
| LogS | -6.098 | LogD | 3.875 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.91 | Pgp substrate | 0.072 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.97 | Caco-2 | -4.82 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 98.392 |
| VD | 1.696 | Fu | 1.952 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.867 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.64 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.694 |
| CYP2C8 substrate | 0.818 | CYP2C9 inhibitor | 0.95 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.056 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.24 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 3.633 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.884 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.201 |
| FDAMDD | 0.567 | Skin Sensitization | 0.062 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.926 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.668 | IGC50 | 3.889 |
| LC50FM | -6.184 | LC50DM | -6.098 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.495 |
| NR-AhR | 0.924 | NR-Aromatase | 0.132 |
| NR-ER | 0.622 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.734 | SR-HSE | 0.675 |
| SR-MMP | 0.786 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.