Compound information
- Natural Products
- ZC1007200
- Molecular Formula
- C18H22N4O3S
- Molecular Weight
- 374.141261564 g/mol
- Structure
-
- IUPAC Name
- 4-(3-methyl-2-pyridyl)-N-(4-methylsulfonylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H22N4O3S/c1-14-4-3-9-19-17(14)21-10-12-22(13-11-21)18(23)20-15-5-7-16(8-6-15)26(2,24)25/h3-9H,10-13H2,1-2H3,(H,20,23)
- InChI Key
- XEYMQLBWMBDCNS-UHFFFAOYSA-N
- SMILES
- Cc1cccnc1N1CCN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1
- Source
- ZINC000299789564
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 82.61 Å2 | LogP | 1.833 |
| LogS | -3.979 | LogD | 2.085 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.993 | Pgp substrate | 0.983 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.941 |
| MDCK | -5.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 81.918 |
| VD | 0.567 | Fu | 1.142 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.038 | CYP1A2 substrate | 0.523 |
| CYP2A6 substrate | 0.295 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.062 | CYP2C19 substrate | 0.76 |
| CYP2C8 substrate | 0.813 | CYP2C9 inhibitor | 0.308 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.475 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.367 | CL | 0.323 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.773 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.514 |
| FDAMDD | 0.43 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.61 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.421 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.269 | IGC50 | 2.052 |
| LC50FM | -4.486 | LC50DM | -8.745 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.327 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.161 | NR-Aromatase | 0.031 |
| NR-ER | 0.3 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.198 | SR-ARE | 0.68 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.059 |
| SR-MMP | 0.06 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.