Compound information
- Natural Products
- ZC716379
- Molecular Formula
- C22H32N4O4S
- Molecular Weight
- 448.214426504 g/mol
- Structure
-
- IUPAC Name
- N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]acetamide
- InChI
- InChI=1S/C22H32N4O4S/c27-21(17-24-13-15-25(16-14-24)22(28)18-5-6-18)23-19-7-9-20(10-8-19)31(29,30)26-11-3-1-2-4-12-26/h7-10,18H,1-6,11-17H2,(H,23,27)
- InChI Key
- GFJBCDPHKUXZPS-UHFFFAOYSA-N
- SMILES
- O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
- Source
- ZINC000012695947
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 90.03 Å2 | LogP | 2.249 |
| LogS | -3.474 | LogD | 2.239 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.994 |
| HIA | 0.969 | F20 % | 0.991 |
| F30 % | 0.428 | Caco-2 | -5.304 |
| MDCK | -5.302 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.922 | PPB | 92.679 |
| VD | 1.14 | Fu | 0.515 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.492 |
| CYP2A6 substrate | 0.552 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.711 | CYP2C19 substrate | 0.69 |
| CYP2C8 substrate | 0.613 | CYP2C9 inhibitor | 0.167 |
| CYP2C9 substrate | 0.249 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.72 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 7.068 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.558 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.344 |
| FDAMDD | 0.605 | Skin Sensitization | 0.288 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.286 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.054 | IGC50 | 3.146 |
| LC50FM | -13.708 | LC50DM | -3.247 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.288 |
| NR-AhR | 0.113 | NR-Aromatase | 0.047 |
| NR-ER | 0.196 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.143 | SR-ARE | 0.747 |
| SR-ATAD5 | 0.299 | SR-HSE | 0.129 |
| SR-MMP | 0.015 | SR-p53 | 0.131 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.