Compound information
- Natural Products
- ZC1324790
- Molecular Formula
- C20H23ClN4O4S
- Molecular Weight
- 450.112853896 g/mol
- Structure
-
- IUPAC Name
- 1-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-oxo-propyl]-3-phenyl-urea
- InChI
- InChI=1S/C20H23ClN4O4S/c21-16-6-8-18(9-7-16)30(28,29)25-14-12-24(13-15-25)19(26)10-11-22-20(27)23-17-4-2-1-3-5-17/h1-9H,10-15H2,(H2,22,23,27)
- InChI Key
- NOURVTKFNIKVOM-UHFFFAOYSA-N
- SMILES
- O=C(NCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1
- Source
- ZINC000013114892
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.82 Å2 | LogP | 1.871 |
| LogS | -3.519 | LogD | 2.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.994 |
| HIA | 0.967 | F20 % | 0.985 |
| F30 % | 0.345 | Caco-2 | -5.188 |
| MDCK | -5.344 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 94.439 |
| VD | 0.483 | Fu | 1.322 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.508 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.88 | CYP2C19 substrate | 0.796 |
| CYP2C8 substrate | 0.789 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.569 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.538 |
| CYP3A4 inhibitor | 0.356 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.26 | CL | 2.791 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.083 | Hepatotoxicity | 0.834 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.378 |
| FDAMDD | 0.346 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.159 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.009 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.106 | IGC50 | 2.762 |
| LC50FM | -6.11 | LC50DM | -4.632 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.135 | NR-Aromatase | 0.037 |
| NR-ER | 0.255 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.135 | SR-ARE | 0.442 |
| SR-ATAD5 | 0.357 | SR-HSE | 0.04 |
| SR-MMP | 0.012 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.