Compound information
- Natural Products
- ZC602341
- Molecular Formula
- C17H20N4O3S
- Molecular Weight
- 360.1256115 g/mol
- Structure
-
- IUPAC Name
- 4-benzylsulfonyl-N-(3-pyridyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O3S/c22-17(19-16-7-4-8-18-13-16)20-9-11-21(12-10-20)25(23,24)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,19,22)
- InChI Key
- NSAHZYYBLZGHNC-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
- Source
- ZINC000009367710
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.61 Å2 | LogP | 1.384 |
| LogS | -2.637 | LogD | 1.617 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.098 | Pgp substrate | 0.976 |
| HIA | 0.961 | F20 % | 0.977 |
| F30 % | 0.851 | Caco-2 | -4.933 |
| MDCK | -4.973 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.258 | PPB | 48.07 |
| VD | 0.538 | Fu | 0.848 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.083 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.484 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.473 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.143 |
| CYP2D6 substrate | 0.89 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.263 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.906 | CL | 5.319 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.366 | Hepatotoxicity | 0.831 |
| Mutagenicity | 0.097 | Rat Oral Acute Toxicity | 0.525 |
| FDAMDD | 0.34 | Skin Sensitization | 0.192 |
| Carcinogenicity | 0.394 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.68 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.27 | IGC50 | 2.47 |
| LC50FM | -1.742 | LC50DM | -5.086 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.239 | NR-AR-LBD | 0.421 |
| NR-AhR | 0.157 | NR-Aromatase | 0.057 |
| NR-ER | 0.433 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.218 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.792 |
| SR-MMP | 0.029 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.