Compound information
- Natural Products
- ZC682542
- Molecular Formula
- C15H17Cl2N3O4S
- Molecular Weight
- 405.031682384 g/mol
- Structure
-
- IUPAC Name
- N-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl]prop-2-enamide
- InChI
- InChI=1S/C15H17Cl2N3O4S/c1-2-14(21)18-10-15(22)19-5-7-20(8-6-19)25(23,24)11-3-4-12(16)13(17)9-11/h2-4,9H,1,5-8,10H2,(H,18,21)
- InChI Key
- XCHQPBRBQVCTNX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
- Source
- ZINC002325889032
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 | 1.446 |
| LogS | -2.873 | LogD | 1.971 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.99 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.04 | Caco-2 | -4.55 |
| MDCK | -4.965 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.952 | PPB | 98.281 |
| VD | 0.53 | Fu | 1.107 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.488 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.587 |
| CYP2C19 inhibitor | 0.642 | CYP2C19 substrate | 0.689 |
| CYP2C8 substrate | 0.72 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.933 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.397 | CYP2E1 substrate | 0.388 |
| CYP3A4 inhibitor | 0.636 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.335 | CL | 4.802 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.205 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.463 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.151 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.06 | Respiratory Toxicity | 0.027 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.077 | IGC50 | 3.76 |
| LC50FM | -3.637 | LC50DM | 2.948 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.432 |
| NR-AhR | 0.038 | NR-Aromatase | 0.037 |
| NR-ER | 0.257 | NR-ER-LBD | 0.385 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.351 | SR-HSE | 0.067 |
| SR-MMP | 0.011 | SR-p53 | 0.049 |
Similar covalent drugs
No similar covalent drugs found for this compound.