Compound information
- Natural Products
- ZC725261
- Molecular Formula
- C15H17BrClN3O4S
- Molecular Weight
- 448.981166804 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(4-bromo-2-chloro-phenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C15H17BrClN3O4S/c1-2-14(21)18-10-15(22)19-5-7-20(8-6-19)25(23,24)13-4-3-11(16)9-12(13)17/h2-4,9H,1,5-8,10H2,(H,18,21)
- InChI Key
- GQTGCTYHJGYZNM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
- Source
- ZINC002325888977
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 1.636 |
| LogS | -3.112 | LogD | 1.916 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.993 |
| HIA | 0.969 | F20 % | 0.989 |
| F30 % | 0.142 | Caco-2 | -4.667 |
| MDCK | -4.988 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 98.531 |
| VD | 0.442 | Fu | 1.181 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.7 |
| CYP2C8 substrate | 0.707 | CYP2C9 inhibitor | 0.073 |
| CYP2C9 substrate | 0.661 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.424 | CYP2E1 substrate | 0.382 |
| CYP3A4 inhibitor | 0.412 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.47 | CL | 4.569 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.396 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.06 | Rat Oral Acute Toxicity | 0.21 |
| FDAMDD | 0.731 | Skin Sensitization | 0.785 |
| Carcinogenicity | 0.222 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.117 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.065 | IGC50 | 3.645 |
| LC50FM | -1.766 | LC50DM | 4.521 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.139 | NR-AR-LBD | 0.45 |
| NR-AhR | 0.032 | NR-Aromatase | 0.04 |
| NR-ER | 0.276 | NR-ER-LBD | 0.376 |
| NR-PPAR-gamma | 0.248 | SR-ARE | 0.815 |
| SR-ATAD5 | 0.367 | SR-HSE | 0.061 |
| SR-MMP | 0.012 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.