Compound information
- Natural Products
- ZC746703
- Molecular Formula
- C24H28N4O4S
- Molecular Weight
- 468.183126376 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-phenylpiperazin-1-yl)but-2-ene-1,4-dione
- InChI
- InChI=1S/C24H28N4O4S/c29-23(26-15-13-25(14-16-26)21-7-3-1-4-8-21)11-12-24(30)27-17-19-28(20-18-27)33(31,32)22-9-5-2-6-10-22/h1-12H,13-20H2/b12-11+
- InChI Key
- YLUMUAAJNDNEGL-VAWYXSNFSA-N
- SMILES
- O=C(/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
- Source
- ZINC000024977167
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 33 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 81.24 Å2 | LogP | 2.001 |
| LogS | -4.044 | LogD | 3.443 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.993 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.084 | Caco-2 | -4.6 |
| MDCK | -5.02 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.935 | PPB | 90.665 |
| VD | 0.957 | Fu | 1.867 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.04 | CYP1A2 substrate | 0.475 |
| CYP2A6 substrate | 0.384 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.501 | CYP2C19 substrate | 0.512 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.672 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.232 |
| CYP2D6 substrate | 0.818 | CYP2E1 substrate | 0.688 |
| CYP3A4 inhibitor | 0.573 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.803 | CL | 2.919 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.691 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.868 |
| FDAMDD | 0.517 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.07 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.689 | Respiratory Toxicity | 0.139 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.229 | IGC50 | 2.703 |
| LC50FM | -9.434 | LC50DM | -4.113 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.511 |
| NR-AhR | 0.126 | NR-Aromatase | 0.012 |
| NR-ER | 0.402 | NR-ER-LBD | 0.445 |
| NR-PPAR-gamma | 0.232 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.519 | SR-HSE | 0.131 |
| SR-MMP | 0.143 | SR-p53 | 0.13 |
Similar covalent drugs
No similar covalent drugs found for this compound.