Compound information
- Natural Products
- ZC1025133
- Molecular Formula
- C18H22N4O3S
- Molecular Weight
- 374.141261564 g/mol
- Structure
-
- IUPAC Name
- 1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenyl-urea
- InChI
- InChI=1S/C18H22N4O3S/c1-21-11-13-22(14-12-21)26(24,25)17-9-7-16(8-10-17)20-18(23)19-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H2,19,20,23)
- InChI Key
- NQHZGKMKIFLPPQ-UHFFFAOYSA-N
- SMILES
- CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1
- Source
- ZINC000111864670
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.75 Å2 | LogP | 1.967 |
| LogS | -3.204 | LogD | 2.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.475 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.905 | Caco-2 | -4.713 |
| MDCK | -4.974 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 83.454 |
| VD | 1.092 | Fu | 0.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.347 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.551 | CYP2B6 substrate | 0.526 |
| CYP2C19 inhibitor | 0.504 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.905 | CYP2C9 inhibitor | 0.152 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.33 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.26 | CL | 10.858 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.479 | Hepatotoxicity | 0.466 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.65 |
| FDAMDD | 0.221 | Skin Sensitization | 0.759 |
| Carcinogenicity | 0.166 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.648 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.117 | IGC50 | 3.001 |
| LC50FM | 1.326 | LC50DM | -1.341 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.236 | NR-Aromatase | 0.107 |
| NR-ER | 0.127 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.225 |
| SR-ATAD5 | 0.368 | SR-HSE | 0.043 |
| SR-MMP | 0.04 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.