Compound information
- Natural Products
- ZC903440
- Molecular Formula
- C15H18N4OS
- Molecular Weight
- 302.120132196 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-(2-thienylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H18N4OS/c20-15(17-13-3-1-5-16-11-13)19-8-6-18(7-9-19)12-14-4-2-10-21-14/h1-5,10-11H,6-9,12H2,(H,17,20)
- InChI Key
- QTSDXZJMAHETNH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2cccs2)CC1
- Source
- ZINC000044889877
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 | 1.467 |
| LogS | -1.882 | LogD | 2.251 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.141 | Pgp substrate | 0.885 |
| HIA | 0.175 | F20 % | 0.979 |
| F30 % | 0.704 | Caco-2 | -4.868 |
| MDCK | -5.089 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.757 | PPB | 48.127 |
| VD | 1.034 | Fu | 0.431 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.255 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.824 | CYP2B6 substrate | 0.763 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.809 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.665 |
| CYP2C9 substrate | 0.539 | CYP2D6 inhibitor | 0.98 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.936 |
| CYP3A4 inhibitor | 0.092 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.846 | CL | 10.579 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.107 | Hepatotoxicity | 0.47 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.796 |
| FDAMDD | 0.369 | Skin Sensitization | 0.906 |
| Carcinogenicity | 0.064 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.883 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.313 | IGC50 | 2.055 |
| LC50FM | 1.326 | LC50DM | -2.458 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.333 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.62 | NR-Aromatase | 0.018 |
| NR-ER | 0.347 | NR-ER-LBD | 0.339 |
| NR-PPAR-gamma | 0.142 | SR-ARE | 0.793 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.242 |
| SR-MMP | 0.015 | SR-p53 | 0.048 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.