Compound information
- Natural Products
- ZC2020671
- Molecular Formula
- C22H28N4O4S
- Molecular Weight
- 444.183126376 g/mol
- Structure
-
- IUPAC Name
- N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]-3-(phenylcarbamoylamino)propanamide
- InChI
- InChI=1S/C22H28N4O4S/c1-17-10-11-19(16-20(17)31(29,30)26-14-6-3-7-15-26)24-21(27)12-13-23-22(28)25-18-8-4-2-5-9-18/h2,4-5,8-11,16H,3,6-7,12-15H2,1H3,(H,24,27)(H2,23,25,28)
- InChI Key
- TYUCONBUVZJMHV-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCNC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000009751080
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 107.61 Å2 | LogP | 3.194 |
| LogS | -4.958 | LogD | 3.248 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.053 | Pgp substrate | 0.951 |
| HIA | 0.966 | F20 % | 0.98 |
| F30 % | 0.727 | Caco-2 | -5.685 |
| MDCK | -5.655 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.023 | PPB | 96.736 |
| VD | 0.715 | Fu | 1.151 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.481 |
| CYP2C19 inhibitor | 0.965 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.871 |
| CYP2C9 substrate | 0.375 | CYP2D6 inhibitor | 0.911 |
| CYP2D6 substrate | 0.849 | CYP2E1 substrate | 0.334 |
| CYP3A4 inhibitor | 0.543 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.343 | CL | 4.47 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.566 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.602 | Skin Sensitization | 0.434 |
| Carcinogenicity | 0.122 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.09 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 3.174 |
| LC50FM | 0.602 | LC50DM | 0.357 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.247 | NR-Aromatase | 0.2 |
| NR-ER | 0.416 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.712 |
| SR-ATAD5 | 0.396 | SR-HSE | 0.039 |
| SR-MMP | 0.241 | SR-p53 | 0.155 |
Similar covalent drugs
No similar covalent drugs found for this compound.