Compound information
- Natural Products
- ZC380964
- Molecular Formula
- C17H22N4O2S
- Molecular Weight
- 346.146346944 g/mol
- Structure
-
- IUPAC Name
- N-[(3R)-1-[(2S)-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-/m1/s1
- InChI Key
- OLHJYHRNMBNAFD-HZPDHXFCSA-N
- SMILES
- N#CCC[C@H](C#N)CN1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1
- Source
- ZINC000229325606
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 | 0.686 |
| LogS | -1.614 | LogD | 0.912 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.217 | Pgp substrate | 1.0 |
| HIA | 0.968 | F20 % | 0.947 |
| F30 % | 0.041 | Caco-2 | -5.739 |
| MDCK | -5.281 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.156 | PPB | 80.751 |
| VD | 0.835 | Fu | 0.201 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.154 | CYP1A2 substrate | 0.562 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.772 |
| CYP2C19 inhibitor | 0.067 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.658 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.28 |
| CYP3A4 inhibitor | 0.21 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 3.81 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.538 |
| FDAMDD | 0.971 | Skin Sensitization | 0.229 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.055 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.996 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.217 | IGC50 | 2.102 |
| LC50FM | 2.926 | LC50DM | 3.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.504 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.008 | NR-Aromatase | 0.013 |
| NR-ER | 0.269 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.113 | SR-ARE | 0.097 |
| SR-ATAD5 | 0.284 | SR-HSE | 0.087 |
| SR-MMP | 0.01 | SR-p53 | 0.035 |
Similar covalent drugs
No similar covalent drugs found for this compound.