Compound information
- Natural Products
- ZC3001085
- Molecular Formula
- C20H22N4OS2
- Molecular Weight
- 398.123503324 g/mol
- Structure
-
- IUPAC Name
- 4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(o-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C20H22N4OS2/c1-14-6-3-4-7-15(14)21-19(25)23-10-12-24(13-11-23)20-22-18-16(26-2)8-5-9-17(18)27-20/h3-9H,10-13H2,1-2H3,(H,21,25)
- InChI Key
- DQMIBWQBGBQUDY-UHFFFAOYSA-N
- SMILES
- CSc1cccc2sc(N3CCN(C(=O)Nc4ccccc4C)CC3)nc12
- Source
- ZINC000049025962
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.472 |
| LogS | -6.04 | LogD | 4.249 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.734 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.972 | Caco-2 | -4.629 |
| MDCK | -5.076 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.112 | PPB | 97.477 |
| VD | 0.913 | Fu | 1.941 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.955 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.768 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.043 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.533 |
| CYP3A4 inhibitor | 0.682 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.4 | CL | 3.261 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.731 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.494 |
| FDAMDD | 0.609 | Skin Sensitization | 0.784 |
| Carcinogenicity | 0.988 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.815 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.783 | IGC50 | 3.919 |
| LC50FM | 1.983 | LC50DM | -3.482 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.536 | NR-AR-LBD | 0.495 |
| NR-AhR | 0.916 | NR-Aromatase | 0.053 |
| NR-ER | 0.641 | NR-ER-LBD | 0.471 |
| NR-PPAR-gamma | 0.81 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.835 | SR-HSE | 0.29 |
| SR-MMP | 0.862 | SR-p53 | 0.858 |
Similar covalent drugs
No similar covalent drugs found for this compound.