Compound information
- Natural Products
- ZC616820
- Molecular Formula
- C19H27N5O5
- Molecular Weight
- 405.201218964 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[4-(4-methylpiperazin-1-yl)-3-nitro-benzoyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H27N5O5/c1-3-29-19(26)23-12-10-22(11-13-23)18(25)15-4-5-16(17(14-15)24(27)28)21-8-6-20(2)7-9-21/h4-5,14H,3,6-13H2,1-2H3
- InChI Key
- VSEWSLBWOKLHEI-UHFFFAOYSA-N
- SMILES
- CCOC(=O)N1CCN(C(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)CC1
- Source
- ZINC000008706842
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 99.47 Å2 | LogP | 1.38 |
| LogS | -2.3 | LogD | 1.785 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.204 | Pgp substrate | 0.824 |
| HIA | 0.969 | F20 % | 0.364 |
| F30 % | 0.241 | Caco-2 | -4.552 |
| MDCK | -4.893 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.897 | PPB | 65.181 |
| VD | 1.511 | Fu | 0.415 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.659 |
| CYP2C19 inhibitor | 0.476 | CYP2C19 substrate | 0.815 |
| CYP2C8 substrate | 0.69 | CYP2C9 inhibitor | 0.219 |
| CYP2C9 substrate | 0.927 | CYP2D6 inhibitor | 0.061 |
| CYP2D6 substrate | 0.852 | CYP2E1 substrate | 0.669 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.416 | CL | 2.054 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.191 | Hepatotoxicity | 0.586 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.875 |
| FDAMDD | 0.241 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.174 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.014 | Respiratory Toxicity | 0.208 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.039 | IGC50 | 2.663 |
| LC50FM | -4.949 | LC50DM | -9.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.68 | NR-AR-LBD | 0.372 |
| NR-AhR | 0.538 | NR-Aromatase | 0.015 |
| NR-ER | 0.317 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.063 | SR-ARE | 0.331 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.092 |
| SR-MMP | 0.016 | SR-p53 | 0.147 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.