Compound information
- Natural Products
- ZC2058860
- Molecular Formula
- C21H19N3O5S2
- Molecular Weight
- 457.076612708 g/mol
- Structure
-
- IUPAC Name
- N-[4-(1,3-benzodioxol-5-yl)thiazol-2-yl]-2-[methyl-[(E)-styryl]sulfonyl-amino]acetamide
- InChI
- InChI=1S/C21H19N3O5S2/c1-24(31(26,27)10-9-15-5-3-2-4-6-15)12-20(25)23-21-22-17(13-30-21)16-7-8-18-19(11-16)29-14-28-18/h2-11,13H,12,14H2,1H3,(H,22,23,25)/b10-9+
- InChI Key
- SWGVLGULEBUKPF-MDZDMXLPSA-N
- SMILES
- CN(CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)S(=O)(=O)/C=C/c1ccccc1
- Source
- ZINC000009591429
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 97.83 Å2 | LogP | 3.783 |
| LogS | -4.45 | LogD | 4.036 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.001 |
| HIA | 0.957 | F20 % | 0.649 |
| F30 % | 0.226 | Caco-2 | -4.881 |
| MDCK | -4.513 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.072 | PPB | 95.916 |
| VD | 0.749 | Fu | 2.046 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.237 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.97 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.973 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.404 |
| CYP3A4 inhibitor | 0.998 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.347 | CL | 12.762 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.292 | Skin Sensitization | 0.791 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.911 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.68 | IGC50 | 3.875 |
| LC50FM | 5.595 | LC50DM | 3.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.297 | NR-AR-LBD | 0.698 |
| NR-AhR | 0.966 | NR-Aromatase | 0.067 |
| NR-ER | 0.931 | NR-ER-LBD | 0.781 |
| NR-PPAR-gamma | 0.953 | SR-ARE | 0.956 |
| SR-ATAD5 | 0.972 | SR-HSE | 0.811 |
| SR-MMP | 0.955 | SR-p53 | 0.97 |
Similar covalent drugs
No similar covalent drugs found for this compound.