Compound information
- Natural Products
- ZC1821187
- Molecular Formula
- C17H16N4O4S
- Molecular Weight
- 372.089225992 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]-3-phenyl-urea
- InChI
- InChI=1S/C17H16N4O4S/c1-12-11-16(20-25-12)21-26(23,24)15-9-7-14(8-10-15)19-17(22)18-13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H2,18,19,22)
- InChI Key
- NOJIPPLRSMFLJG-UHFFFAOYSA-N
- SMILES
- Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)no1
- Source
- ZINC000000672611
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.33 Å2 | LogP | 3.221 |
| LogS | -4.732 | LogD | 1.759 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.02 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.876 | Caco-2 | -5.22 |
| MDCK | -4.839 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.079 | PPB | 96.024 |
| VD | 0.328 | Fu | 2.202 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.908 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.495 | CYP2B6 substrate | 0.532 |
| CYP2C19 inhibitor | 0.801 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.939 | CYP2C9 inhibitor | 0.673 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.673 |
| CYP2D6 substrate | 0.917 | CYP2E1 substrate | 0.765 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.145 | CL | 0.341 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.226 | Skin Sensitization | 0.509 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.011 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.754 | IGC50 | 3.573 |
| LC50FM | 3.404 | LC50DM | 3.602 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.174 | NR-Aromatase | 0.031 |
| NR-ER | 0.451 | NR-ER-LBD | 0.229 |
| NR-PPAR-gamma | 0.333 | SR-ARE | 0.64 |
| SR-ATAD5 | 0.332 | SR-HSE | 0.011 |
| SR-MMP | 0.881 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.