Compound information
- Natural Products
- ZC301606
- Molecular Formula
- C14H16N2O6S
- Molecular Weight
- 340.072907232 g/mol
- Structure
-
- IUPAC Name
- (Z)-4-(4-morpholinosulfonylanilino)-4-oxo-but-2-enoic acid
- InChI
- InChI=1S/C14H16N2O6S/c17-13(5-6-14(18)19)15-11-1-3-12(4-2-11)23(20,21)16-7-9-22-10-8-16/h1-6H,7-10H2,(H,15,17)(H,18,19)/b6-5-
- InChI Key
- FCZQPDJNVDOUNL-WAYWQWQTSA-N
- SMILES
- O=C(O)/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
- Source
- ZINC000004470741
Warheads
- Acrylamide
-
- Acrylate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 113.01 Å2 | LogP | 0.348 |
| LogS | -2.566 | LogD | -0.246 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.013 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.27 | Caco-2 | -5.094 |
| MDCK | -5.461 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 81.167 |
| VD | 1.003 | Fu | 0.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.566 |
| CYP2A6 substrate | 0.493 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.021 | CYP2C19 substrate | 0.659 |
| CYP2C8 substrate | 0.672 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.35 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.368 | CYP2E1 substrate | 0.481 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.545 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.462 | CL | 1.877 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.72 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.004 |
| FDAMDD | 0.035 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.055 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.098 | Respiratory Toxicity | 0.017 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.641 | IGC50 | 1.912 |
| LC50FM | -2.188 | LC50DM | 2.034 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.16 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.012 | NR-Aromatase | 0.021 |
| NR-ER | 0.171 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.172 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.004 |
| SR-MMP | 0.01 | SR-p53 | 0.089 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.