Compound information
- Natural Products
- ZC1045144
- Molecular Formula
- C20H22ClN3O7S2
- Molecular Weight
- 515.058769724 g/mol
- Structure
-
- IUPAC Name
- [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxo-ethyl] 2-[[(E)-styryl]sulfonylamino]acetate
- InChI
- InChI=1S/C20H22ClN3O7S2/c1-24(2)33(29,30)18-12-16(8-9-17(18)21)23-19(25)14-31-20(26)13-22-32(27,28)11-10-15-6-4-3-5-7-15/h3-12,22H,13-14H2,1-2H3,(H,23,25)/b11-10+
- InChI Key
- UJHRZZBDSIJNKB-ZHACJKMWSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)ccc1Cl
- Source
- ZINC000025422360
Warheads
- Vinylsulfone
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 2 |
| Heteroatom Count | 13 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 138.95 Å2 | LogP | 1.993 |
| LogS | -4.549 | LogD | 1.519 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.213 |
| HIA | 0.901 | F20 % | 0.324 |
| F30 % | 0.046 | Caco-2 | -6.111 |
| MDCK | -5.688 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 97.513 |
| VD | 0.66 | Fu | 1.527 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.424 | CYP1A2 substrate | 0.462 |
| CYP2A6 substrate | 0.305 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.389 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.897 | CYP2C9 inhibitor | 0.739 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.279 |
| CYP2D6 substrate | 0.825 | CYP2E1 substrate | 0.169 |
| CYP3A4 inhibitor | 0.557 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.48 | CL | 6.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.029 |
| FDAMDD | 0.839 | Skin Sensitization | 0.59 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.068 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.032 | IGC50 | 4.039 |
| LC50FM | 3.839 | LC50DM | 4.574 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.36 |
| NR-AhR | 0.066 | NR-Aromatase | 0.041 |
| NR-ER | 0.747 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.779 | SR-ARE | 0.32 |
| SR-ATAD5 | 0.67 | SR-HSE | 0.101 |
| SR-MMP | 0.31 | SR-p53 | 0.927 |
Similar covalent drugs
No similar covalent drugs found for this compound.