Compound information
- Natural Products
- ZC1280978
- Molecular Formula
- C15H19N5OS
- Molecular Weight
- 317.131031228 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methyl-2-pyridyl)-N-(5-methylthiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H19N5OS/c1-11-3-4-16-13(9-11)19-5-7-20(8-6-19)15(21)18-14-17-10-12(2)22-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,18,21)
- InChI Key
- GVZPOKQOYRGOSO-UHFFFAOYSA-N
- SMILES
- Cc1ccnc(N2CCN(C(=O)Nc3ncc(C)s3)CC2)c1
- Source
- ZINC000152375310
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 61.36 Å2 | LogP | 2.674 |
| LogS | -3.702 | LogD | 3.195 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.925 | Pgp substrate | 0.973 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.934 | Caco-2 | -4.559 |
| MDCK | -4.875 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.513 | PPB | 96.392 |
| VD | 0.718 | Fu | 1.446 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.735 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.748 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.049 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.877 |
| CYP3A4 inhibitor | 0.18 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.637 | CL | 3.481 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.091 | Hepatotoxicity | 0.491 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.307 |
| FDAMDD | 0.45 | Skin Sensitization | 0.796 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.936 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.362 | IGC50 | 2.243 |
| LC50FM | -2.153 | LC50DM | -4.947 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.464 | NR-AR-LBD | 0.222 |
| NR-AhR | 0.926 | NR-Aromatase | 0.027 |
| NR-ER | 0.48 | NR-ER-LBD | 0.268 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.851 |
| SR-ATAD5 | 0.762 | SR-HSE | 0.097 |
| SR-MMP | 0.089 | SR-p53 | 0.23 |
Similar covalent drugs
No similar covalent drugs found for this compound.