Compound information
- Natural Products
- ZC1269001
- Molecular Formula
- C20H26N4O4S
- Molecular Weight
- 418.167476312 g/mol
- Structure
-
- IUPAC Name
- 3-(benzylcarbamoylamino)-N-[3-(dimethylsulfamoyl)-4-methyl-phenyl]propanamide
- InChI
- InChI=1S/C20H26N4O4S/c1-15-9-10-17(13-18(15)29(27,28)24(2)3)23-19(25)11-12-21-20(26)22-14-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,23,25)(H2,21,22,26)
- InChI Key
- FYRGLYZFURMNIR-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCNC(=O)NCc2ccccc2)cc1S(=O)(=O)N(C)C
- Source
- ZINC000023321779
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 107.61 Å2 | LogP | 1.776 |
| LogS | -3.772 | LogD | 2.346 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.15 | Pgp substrate | 0.997 |
| HIA | 0.877 | F20 % | 0.904 |
| F30 % | 0.001 | Caco-2 | -6.075 |
| MDCK | -5.995 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.653 | PPB | 94.533 |
| VD | 0.729 | Fu | 1.303 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.416 | CYP2B6 substrate | 0.574 |
| CYP2C19 inhibitor | 0.791 | CYP2C19 substrate | 0.912 |
| CYP2C8 substrate | 0.92 | CYP2C9 inhibitor | 0.864 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.096 |
| CYP2D6 substrate | 0.975 | CYP2E1 substrate | 0.665 |
| CYP3A4 inhibitor | 0.732 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.373 | CL | 5.353 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.564 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.418 | IGC50 | 2.546 |
| LC50FM | 2.292 | LC50DM | 1.826 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.185 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.33 | NR-Aromatase | 0.05 |
| NR-ER | 0.329 | NR-ER-LBD | 0.245 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.292 |
| SR-ATAD5 | 0.364 | SR-HSE | 0.049 |
| SR-MMP | 0.024 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.