Compound information
- Natural Products
- ZC1919621
- Molecular Formula
- C15H17ClN4OS
- Molecular Weight
- 336.081159844 g/mol
- Structure
-
- IUPAC Name
- 4-[(5-chloro-2-thienyl)methyl]-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C15H17ClN4OS/c16-14-4-3-13(22-14)11-19-6-8-20(9-7-19)15(21)18-12-2-1-5-17-10-12/h1-5,10H,6-9,11H2,(H,18,21)
- InChI Key
- BEDSUKWDAXECQO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(Cc2ccc(Cl)s2)CC1
- Source
- ZINC000040474228
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.251 |
| LogS | -2.542 | LogD | 2.796 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.513 | Pgp substrate | 0.917 |
| HIA | 0.687 | F20 % | 0.978 |
| F30 % | 0.887 | Caco-2 | -5.146 |
| MDCK | -5.077 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.886 | PPB | 76.105 |
| VD | 1.278 | Fu | 0.413 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.042 | CYP1A2 substrate | 0.774 |
| CYP2A6 substrate | 0.849 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.923 |
| CYP2C8 substrate | 0.881 | CYP2C9 inhibitor | 0.54 |
| CYP2C9 substrate | 0.796 | CYP2D6 inhibitor | 0.589 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.333 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.601 | CL | 9.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.144 | Hepatotoxicity | 0.667 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.827 |
| FDAMDD | 0.487 | Skin Sensitization | 0.892 |
| Carcinogenicity | 0.107 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.842 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 2.35 |
| LC50FM | 1.84 | LC50DM | -1.482 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.727 | NR-Aromatase | 0.023 |
| NR-ER | 0.346 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.149 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.275 |
| SR-MMP | 0.021 | SR-p53 | 0.084 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.