Compound information
- Natural Products
- ZC229228
- Molecular Formula
- C17H22N4O4S
- Molecular Weight
- 378.136176184 g/mol
- Structure
-
- IUPAC Name
- N-(cyanomethyl)-4-oxo-4-[4-(p-tolylsulfonyl)piperazin-1-yl]butanamide
- InChI
- InChI=1S/C17H22N4O4S/c1-14-2-4-15(5-3-14)26(24,25)21-12-10-20(11-13-21)17(23)7-6-16(22)19-9-8-18/h2-5H,6-7,9-13H2,1H3,(H,19,22)
- InChI Key
- SEOGPMOBYLQUBN-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCC#N)CC2)cc1
- Source
- ZINC000095393516
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 110.58 Å2 | LogP | -0.325 |
| LogS | -1.831 | LogD | 0.711 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.999 |
| HIA | 0.964 | F20 % | 0.832 |
| F30 % | 0.163 | Caco-2 | -5.255 |
| MDCK | -5.073 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.411 | PPB | 62.85 |
| VD | 0.649 | Fu | 0.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.39 |
| CYP2A6 substrate | 0.306 | CYP2B6 substrate | 0.386 |
| CYP2C19 inhibitor | 0.088 | CYP2C19 substrate | 0.483 |
| CYP2C8 substrate | 0.616 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.134 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.329 | CYP2E1 substrate | 0.201 |
| CYP3A4 inhibitor | 0.608 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.535 | CL | 4.054 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.183 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.071 |
| FDAMDD | 0.459 | Skin Sensitization | 0.038 |
| Carcinogenicity | 0.01 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.12 | Respiratory Toxicity | 0.042 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.193 | IGC50 | 1.971 |
| LC50FM | -6.365 | LC50DM | 0.894 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.232 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.013 | NR-Aromatase | 0.014 |
| NR-ER | 0.216 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.105 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.26 | SR-HSE | 0.051 |
| SR-MMP | 0.009 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.