Compound information
- Natural Products
- ZC1342389
- Molecular Formula
- C15H17N5O3S
- Molecular Weight
- 347.105210404 g/mol
- Structure
-
- IUPAC Name
- 4-(5-methylthiazol-2-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H17N5O3S/c1-11-10-16-15(24-11)19-8-6-18(7-9-19)14(21)17-12-2-4-13(5-3-12)20(22)23/h2-5,10H,6-9H2,1H3,(H,17,21)
- InChI Key
- LYNVEQUFMSWVHF-UHFFFAOYSA-N
- SMILES
- Cc1cnc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)s1
- Source
- ZINC000079064493
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 91.61 Å2 | LogP | 2.518 |
| LogS | -4.401 | LogD | 3.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.931 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.756 |
| MDCK | -5.034 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.055 | PPB | 98.628 |
| VD | 0.752 | Fu | 1.358 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.242 | CYP1A2 substrate | 0.801 |
| CYP2A6 substrate | 0.774 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.729 | CYP2C19 substrate | 0.921 |
| CYP2C8 substrate | 0.856 | CYP2C9 inhibitor | 0.146 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.133 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.797 |
| CYP3A4 inhibitor | 0.134 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.435 | CL | 1.193 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.406 | Hepatotoxicity | 0.529 |
| Mutagenicity | 0.962 | Rat Oral Acute Toxicity | 0.505 |
| FDAMDD | 0.493 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.994 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.649 | IGC50 | 3.251 |
| LC50FM | -0.784 | LC50DM | -5.057 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.554 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.885 | NR-Aromatase | 0.031 |
| NR-ER | 0.598 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.366 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.13 |
| SR-MMP | 0.516 | SR-p53 | 0.684 |
Similar covalent drugs
No similar covalent drugs found for this compound.