Compound information
- Natural Products
- ZC2707891
- Molecular Formula
- C17H15ClN4O4S
- Molecular Weight
- 406.05025364 g/mol
- Structure
-
- IUPAC Name
- 1-(2-chlorophenyl)-3-[4-[(5-methylisoxazol-3-yl)sulfamoyl]phenyl]urea
- InChI
- InChI=1S/C17H15ClN4O4S/c1-11-10-16(21-26-11)22-27(24,25)13-8-6-12(7-9-13)19-17(23)20-15-5-3-2-4-14(15)18/h2-10H,1H3,(H,21,22)(H2,19,20,23)
- InChI Key
- HZZIBVXNDGCVNB-UHFFFAOYSA-N
- SMILES
- Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3Cl)cc2)no1
- Source
- ZINC000017087523
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.33 Å2 | LogP | 3.654 |
| LogS | -5.026 | LogD | 2.091 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.934 | Caco-2 | -5.123 |
| MDCK | -4.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.147 | PPB | 99.926 |
| VD | 0.339 | Fu | 2.491 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.328 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.442 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.585 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.952 | CYP2C9 inhibitor | 0.34 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.285 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.79 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.133 | CL | 0.215 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.172 |
| FDAMDD | 0.365 | Skin Sensitization | 0.35 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.813 | IGC50 | 3.815 |
| LC50FM | 3.602 | LC50DM | 3.879 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.444 | NR-Aromatase | 0.034 |
| NR-ER | 0.432 | NR-ER-LBD | 0.257 |
| NR-PPAR-gamma | 0.39 | SR-ARE | 0.759 |
| SR-ATAD5 | 0.331 | SR-HSE | 0.011 |
| SR-MMP | 0.924 | SR-p53 | 0.071 |
Similar covalent drugs
No similar covalent drugs found for this compound.