Compound information
- Natural Products
- ZC1408890
- Molecular Formula
- C14H16ClN3O4S
- Molecular Weight
- 357.055004672 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3-(3-furylmethyl)urea
- InChI
- InChI=1S/C14H16ClN3O4S/c1-18(2)23(20,21)13-7-11(3-4-12(13)15)17-14(19)16-8-10-5-6-22-9-10/h3-7,9H,8H2,1-2H3,(H2,16,17,19)
- InChI Key
- OTTJVHNBZGLUKQ-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1cc(NC(=O)NCc2ccoc2)ccc1Cl
- Source
- ZINC000058145156
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 91.65 Å2 | LogP | 2.023 |
| LogS | -4.209 | LogD | 2.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.816 | Pgp substrate | 0.974 |
| HIA | 0.945 | F20 % | 0.99 |
| F30 % | 0.704 | Caco-2 | -5.317 |
| MDCK | -5.349 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 101.648 |
| VD | 0.865 | Fu | 0.83 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.822 | CYP1A2 substrate | 0.818 |
| CYP2A6 substrate | 0.626 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.92 | CYP2C19 substrate | 0.947 |
| CYP2C8 substrate | 0.952 | CYP2C9 inhibitor | 0.938 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.275 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.956 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.428 | CL | 8.519 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.551 | Skin Sensitization | 0.434 |
| Carcinogenicity | 0.077 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.775 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.714 | IGC50 | 2.718 |
| LC50FM | 3.544 | LC50DM | 4.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.196 | NR-AR-LBD | 0.247 |
| NR-AhR | 0.61 | NR-Aromatase | 0.79 |
| NR-ER | 0.325 | NR-ER-LBD | 0.27 |
| NR-PPAR-gamma | 0.449 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.052 |
| SR-MMP | 0.065 | SR-p53 | 0.065 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.