Compound information
- Natural Products
- ZC2941934
- Molecular Formula
- C21H22N4OS2
- Molecular Weight
- 410.123503324 g/mol
- Structure
-
- IUPAC Name
- N-(4-methylsulfanylphenyl)-4-(4-phenylthiazol-2-yl)piperazine-1-carboxamide
- InChI
- InChI=1S/C21H22N4OS2/c1-27-18-9-7-17(8-10-18)22-20(26)24-11-13-25(14-12-24)21-23-19(15-28-21)16-5-3-2-4-6-16/h2-10,15H,11-14H2,1H3,(H,22,26)
- InChI Key
- KDNOZGAEQWBGLW-UHFFFAOYSA-N
- SMILES
- CSc1ccc(NC(=O)N2CCN(c3nc(-c4ccccc4)cs3)CC2)cc1
- Source
- ZINC000001349662
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 4.912 |
| LogS | -5.919 | LogD | 4.933 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.96 | Pgp substrate | 0.075 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.74 |
| MDCK | -5.032 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.048 | PPB | 96.451 |
| VD | 1.029 | Fu | 2.13 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.319 | CYP2B6 substrate | 0.684 |
| CYP2C19 inhibitor | 0.834 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.982 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.078 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.442 |
| CYP3A4 inhibitor | 0.168 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.202 | CL | 4.657 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.898 | Hepatotoxicity | 0.845 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.123 |
| FDAMDD | 0.46 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.711 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.453 | IGC50 | 4.362 |
| LC50FM | 0.967 | LC50DM | -5.381 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.733 | NR-AR-LBD | 0.254 |
| NR-AhR | 0.869 | NR-Aromatase | 0.061 |
| NR-ER | 0.797 | NR-ER-LBD | 0.556 |
| NR-PPAR-gamma | 0.795 | SR-ARE | 0.889 |
| SR-ATAD5 | 0.847 | SR-HSE | 0.305 |
| SR-MMP | 0.937 | SR-p53 | 0.777 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.