Compound information
- Natural Products
- ZC2657774
- Molecular Formula
- C20H19N5O3S
- Molecular Weight
- 409.120860468 g/mol
- Structure
-
- IUPAC Name
- 4-(4-nitrophenyl)-N-(3-phenylisothiazol-5-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H19N5O3S/c26-20(21-19-14-18(22-29-19)15-4-2-1-3-5-15)24-12-10-23(11-13-24)16-6-8-17(9-7-16)25(27)28/h1-9,14H,10-13H2,(H,21,26)
- InChI Key
- HEVLUALVSXMPGJ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(-c2ccccc2)ns1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
- Source
- ZINC000072309659
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.61 Å2 | LogP | 3.98 |
| LogS | -5.682 | LogD | 4.492 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.343 | Pgp substrate | 0.008 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.948 | Caco-2 | -4.988 |
| MDCK | -5.177 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.009 | PPB | 99.68 |
| VD | 0.968 | Fu | 1.692 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.182 | CYP1A2 substrate | 0.829 |
| CYP2A6 substrate | 0.527 | CYP2B6 substrate | 0.686 |
| CYP2C19 inhibitor | 0.598 | CYP2C19 substrate | 0.798 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.695 |
| CYP2C9 substrate | 0.898 | CYP2D6 inhibitor | 0.14 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.677 |
| CYP3A4 inhibitor | 0.219 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.424 | CL | 3.649 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.546 | Hepatotoxicity | 0.846 |
| Mutagenicity | 0.624 | Rat Oral Acute Toxicity | 0.244 |
| FDAMDD | 0.33 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.968 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.054 | IGC50 | 3.971 |
| LC50FM | 0.275 | LC50DM | -7.939 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.827 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.976 | NR-Aromatase | 0.051 |
| NR-ER | 0.804 | NR-ER-LBD | 0.67 |
| NR-PPAR-gamma | 0.791 | SR-ARE | 0.928 |
| SR-ATAD5 | 0.906 | SR-HSE | 0.486 |
| SR-MMP | 0.963 | SR-p53 | 0.791 |
Similar covalent drugs
No similar covalent drugs found for this compound.