Compound information
- Natural Products
- ZC2248733
- Molecular Formula
- C18H16N4O3S
- Molecular Weight
- 368.094311372 g/mol
- Structure
-
- IUPAC Name
- 1-phenyl-3-[4-(2-pyridylsulfamoyl)phenyl]urea
- InChI
- InChI=1S/C18H16N4O3S/c23-18(20-14-6-2-1-3-7-14)21-15-9-11-16(12-10-15)26(24,25)22-17-8-4-5-13-19-17/h1-13H,(H,19,22)(H2,20,21,23)
- InChI Key
- SBZNKYDWKLQXGT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
- Source
- ZINC000005598885
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 100.19 Å2 | LogP | 2.993 |
| LogS | -4.935 | LogD | 1.804 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.029 |
| HIA | 0.966 | F20 % | 0.983 |
| F30 % | 0.785 | Caco-2 | -5.298 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 93.395 |
| VD | 0.462 | Fu | 2.099 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.671 |
| CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.503 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.882 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.92 |
| CYP2D6 substrate | 0.593 | CYP2E1 substrate | 0.698 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.213 | CL | 0.601 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.108 |
| FDAMDD | 0.071 | Skin Sensitization | 0.537 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.105 | IGC50 | 3.469 |
| LC50FM | 3.05 | LC50DM | 3.265 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.237 | NR-Aromatase | 0.034 |
| NR-ER | 0.491 | NR-ER-LBD | 0.248 |
| NR-PPAR-gamma | 0.345 | SR-ARE | 0.406 |
| SR-ATAD5 | 0.343 | SR-HSE | 0.014 |
| SR-MMP | 0.927 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.