Compound information
- Natural Products
- ZC600669
- Molecular Formula
- C17H20N4O3S
- Molecular Weight
- 360.1256115 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H20N4O3S/c18-25(23,24)16-8-6-14(7-9-16)19-17(22)21-12-10-20(11-13-21)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,22)(H2,18,23,24)
- InChI Key
- ROAIPIWKUYZYIU-UHFFFAOYSA-N
- SMILES
- NS(=O)(=O)c1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000018174957
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 95.74 Å2 | LogP | 1.514 |
| LogS | -3.791 | LogD | 2.029 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.215 | Pgp substrate | 0.981 |
| HIA | 0.967 | F20 % | 0.992 |
| F30 % | 0.969 | Caco-2 | -5.359 |
| MDCK | -5.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.092 | PPB | 85.484 |
| VD | 0.529 | Fu | 1.322 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.305 | CYP2B6 substrate | 0.522 |
| CYP2C19 inhibitor | 0.157 | CYP2C19 substrate | 0.773 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.088 |
| CYP2C9 substrate | 0.422 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.421 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.752 | CL | 0.038 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.158 | Hepatotoxicity | 0.699 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.232 |
| FDAMDD | 0.38 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.829 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.235 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.063 | IGC50 | 2.749 |
| LC50FM | -3.223 | LC50DM | -4.969 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.352 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.141 | NR-Aromatase | 0.026 |
| NR-ER | 0.297 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.238 | SR-ARE | 0.247 |
| SR-ATAD5 | 0.358 | SR-HSE | 0.044 |
| SR-MMP | 0.168 | SR-p53 | 0.033 |
Similar covalent drugs
No similar covalent drugs found for this compound.