Compound information
- Natural Products
- ZC2152674
- Molecular Formula
- C17H17ClN4O3
- Molecular Weight
- 360.098918084 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-nitro-phenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClN4O3/c18-15-7-6-13(12-16(15)22(24)25)19-17(23)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,19,23)
- InChI Key
- CGEPJSWIGGGJFR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000017074342
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 78.72 Å2 | LogP | 3.584 |
| LogS | -5.043 | LogD | 3.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.589 | Pgp substrate | 0.081 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.972 | Caco-2 | -4.883 |
| MDCK | -4.757 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.019 | PPB | 97.461 |
| VD | 0.82 | Fu | 1.501 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.264 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.649 |
| CYP2C19 inhibitor | 0.813 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.817 | CYP2C9 inhibitor | 0.585 |
| CYP2C9 substrate | 0.953 | CYP2D6 inhibitor | 0.917 |
| CYP2D6 substrate | 0.96 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.132 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.695 | CL | 2.735 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.839 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.179 | Rat Oral Acute Toxicity | 0.626 |
| FDAMDD | 0.596 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.902 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.073 | Respiratory Toxicity | 0.794 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.228 | IGC50 | 3.815 |
| LC50FM | 3.516 | LC50DM | -2.488 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.608 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.905 | NR-Aromatase | 0.04 |
| NR-ER | 0.671 | NR-ER-LBD | 0.533 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.902 |
| SR-ATAD5 | 0.702 | SR-HSE | 0.19 |
| SR-MMP | 0.865 | SR-p53 | 0.716 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.