Compound information
- Natural Products
- ZC388440
- Molecular Formula
- C17H22N4O2S
- Molecular Weight
- 346.146346944 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-1-[(2R)-2,4-dicyanobutyl]-3-piperidyl]benzenesulfonamide
- InChI
- InChI=1S/C17H22N4O2S/c18-10-4-6-15(12-19)13-21-11-5-7-16(14-21)20-24(22,23)17-8-2-1-3-9-17/h1-3,8-9,15-16,20H,4-7,11,13-14H2/t15-,16+/m0/s1
- InChI Key
- OLHJYHRNMBNAFD-JKSUJKDBSA-N
- SMILES
- N#CCC[C@@H](C#N)CN1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1
- Source
- ZINC000069878506
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 | 0.725 |
| LogS | -1.79 | LogD | 0.911 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.19 | Pgp substrate | 1.0 |
| HIA | 0.963 | F20 % | 0.969 |
| F30 % | 0.027 | Caco-2 | -5.719 |
| MDCK | -5.205 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.049 | PPB | 53.534 |
| VD | 0.918 | Fu | 0.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.272 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.609 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.072 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.598 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.339 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.338 | CL | 4.492 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.096 | Rat Oral Acute Toxicity | 0.667 |
| FDAMDD | 0.967 | Skin Sensitization | 0.216 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.049 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.159 | IGC50 | 2.06 |
| LC50FM | 2.626 | LC50DM | 3.978 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.465 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.009 | NR-Aromatase | 0.011 |
| NR-ER | 0.271 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.095 | SR-ARE | 0.171 |
| SR-ATAD5 | 0.257 | SR-HSE | 0.078 |
| SR-MMP | 0.01 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.