Compound information
- Natural Products
- ZC385195
- Molecular Formula
- C17H22N4O2S
- Molecular Weight
- 346.146346944 g/mol
- Structure
-
- IUPAC Name
- N-[1-[(2R)-2,4-dicyanobutyl]-4-piperidyl]benzenesulfonamide
- InChI
- InChI=1S/C17H22N4O2S/c18-10-4-5-15(13-19)14-21-11-8-16(9-12-21)20-24(22,23)17-6-2-1-3-7-17/h1-3,6-7,15-16,20H,4-5,8-9,11-12,14H2/t15-/m0/s1
- InChI Key
- MZRKPSCNCYRRBL-HNNXBMFYSA-N
- SMILES
- N#CCC[C@@H](C#N)CN1CCC(NS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000055471746
Warheads
- Nitrile
-
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 96.99 Å2 | LogP | 0.692 |
| LogS | -1.926 | LogD | 1.014 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.121 | Pgp substrate | 0.999 |
| HIA | 0.968 | F20 % | 0.982 |
| F30 % | 0.179 | Caco-2 | -5.264 |
| MDCK | -5.28 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.081 | PPB | 53.191 |
| VD | 0.927 | Fu | 0.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.057 | CYP1A2 substrate | 0.401 |
| CYP2A6 substrate | 0.535 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.042 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.966 | CYP2E1 substrate | 0.193 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 3.073 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.223 | Rat Oral Acute Toxicity | 0.298 |
| FDAMDD | 0.964 | Skin Sensitization | 0.396 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.024 |
| Eye Irritation | 0.95 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.019 | IGC50 | 2.092 |
| LC50FM | 2.432 | LC50DM | 4.667 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.474 | NR-AR-LBD | 0.322 |
| NR-AhR | 0.008 | NR-Aromatase | 0.013 |
| NR-ER | 0.249 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.099 | SR-ARE | 0.507 |
| SR-ATAD5 | 0.213 | SR-HSE | 0.086 |
| SR-MMP | 0.012 | SR-p53 | 0.045 |
Similar covalent drugs
No similar covalent drugs found for this compound.