Compound information
- Natural Products
- ZC385420
- Molecular Formula
- C17H22N4O2S
- Molecular Weight
- 346.146346944 g/mol
- Structure
-
- IUPAC Name
- N-[1-[(2S)-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-/m1/s1
- InChI Key
- MZRKPSCNCYRRBL-OAHLLOKOSA-N
- SMILES
- N#CCC[C@H](C#N)CN1CCC(NS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000055471747
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 | 0.648 |
| LogS | -1.754 | LogD | 1.034 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.998 |
| HIA | 0.965 | F20 % | 0.977 |
| F30 % | 0.204 | Caco-2 | -5.283 |
| MDCK | -5.422 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.231 | PPB | 81.357 |
| VD | 0.824 | Fu | 0.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.017 | CYP1A2 substrate | 0.418 |
| CYP2A6 substrate | 0.55 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.025 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.144 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.302 | CL | 2.716 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.209 |
| FDAMDD | 0.969 | Skin Sensitization | 0.4 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.997 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.076 | IGC50 | 2.133 |
| LC50FM | 2.718 | LC50DM | 4.273 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.525 | NR-AR-LBD | 0.341 |
| NR-AhR | 0.007 | NR-Aromatase | 0.017 |
| NR-ER | 0.232 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.115 | SR-ARE | 0.242 |
| SR-ATAD5 | 0.243 | SR-HSE | 0.09 |
| SR-MMP | 0.011 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.