Compound information
- Natural Products
- ZC896709
- Molecular Formula
- C15H18N4OS
- Molecular Weight
- 302.120132196 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(3-thienylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H18N4OS/c20-15(17-14-2-1-4-16-10-14)19-7-5-18(6-8-19)11-13-3-9-21-12-13/h1-4,9-10,12H,5-8,11H2,(H,17,20)
- InChI Key
- IDECSZZCZADPBO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2ccsc2)CC1
- Source
- ZINC000040474163
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 1.515 |
| LogS | -2.024 | LogD | 2.097 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.252 | Pgp substrate | 0.933 |
| HIA | 0.026 | F20 % | 0.895 |
| F30 % | 0.727 | Caco-2 | -5.061 |
| MDCK | -5.157 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.87 | PPB | 50.174 |
| VD | 1.034 | Fu | 0.386 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.238 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.842 | CYP2B6 substrate | 0.776 |
| CYP2C19 inhibitor | 0.714 | CYP2C19 substrate | 0.768 |
| CYP2C8 substrate | 0.779 | CYP2C9 inhibitor | 0.792 |
| CYP2C9 substrate | 0.215 | CYP2D6 inhibitor | 0.932 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.57 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 11.763 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.147 | Hepatotoxicity | 0.485 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.897 |
| FDAMDD | 0.43 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.058 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.963 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.369 | IGC50 | 2.289 |
| LC50FM | 0.914 | LC50DM | -2.275 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.324 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.608 | NR-Aromatase | 0.019 |
| NR-ER | 0.338 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.169 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.405 | SR-HSE | 0.173 |
| SR-MMP | 0.013 | SR-p53 | 0.044 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.