Compound information
- Natural Products
- ZC226878
- Molecular Formula
- C17H23N3O4S
- Molecular Weight
- 365.140927216 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-butyl]prop-2-enamide
- InChI
- InChI=1S/C17H23N3O4S/c1-2-16(21)18-10-6-9-17(22)19-11-13-20(14-12-19)25(23,24)15-7-4-3-5-8-15/h2-5,7-8H,1,6,9-14H2,(H,18,21)
- InChI Key
- HYKTZIXPZVFUHY-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
- Source
- ZINC001875370897
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 86.79 Å2 | LogP | 0.257 |
| LogS | -2.053 | LogD | 0.943 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.999 |
| HIA | 0.964 | F20 % | 0.974 |
| F30 % | 0.007 | Caco-2 | -4.921 |
| MDCK | -4.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.771 | PPB | 69.102 |
| VD | 0.672 | Fu | 0.637 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.38 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.461 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.052 |
| CYP2C9 substrate | 0.987 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.605 | CYP2E1 substrate | 0.388 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.421 | CL | 4.041 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.746 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.282 |
| FDAMDD | 0.464 | Skin Sensitization | 0.009 |
| Carcinogenicity | 0.05 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.564 | Respiratory Toxicity | 0.014 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.066 | IGC50 | 2.459 |
| LC50FM | -3.276 | LC50DM | 0.618 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.007 | NR-Aromatase | 0.017 |
| NR-ER | 0.225 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.197 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.309 | SR-HSE | 0.066 |
| SR-MMP | 0.011 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.