Compound information
- Natural Products
- ZC2946047
- Molecular Formula
- C22H22N4O4
- Molecular Weight
- 406.164105184 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]urea
- InChI
- InChI=1S/C22H22N4O4/c1-29-19-11-7-17(8-12-19)25-21(27)23-15-3-5-16(6-4-15)24-22(28)26-18-9-13-20(30-2)14-10-18/h3-14H,1-2H3,(H2,23,25,27)(H2,24,26,28)
- InChI Key
- UODHBIHVLUNKLQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(OC)cc3)cc2)cc1
- Source
- ZINC000012761675
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 100.72 Å2 | LogP | 4.204 |
| LogS | -6.676 | LogD | 3.411 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.32 | Pgp substrate | 0.91 |
| HIA | 0.962 | F20 % | 0.983 |
| F30 % | 0.017 | Caco-2 | -4.988 |
| MDCK | -4.976 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.008 | PPB | 85.055 |
| VD | 0.928 | Fu | 2.375 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.341 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.263 | CYP2B6 substrate | 0.279 |
| CYP2C19 inhibitor | 0.647 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.916 | CYP2C9 inhibitor | 0.294 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.197 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.345 |
| CYP3A4 inhibitor | 0.143 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.383 | CL | 8.038 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.135 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.652 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.709 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.284 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.92 | IGC50 | 3.127 |
| LC50FM | 3.167 | LC50DM | 4.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.676 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.935 | NR-Aromatase | 0.037 |
| NR-ER | 0.856 | NR-ER-LBD | 0.625 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.942 |
| SR-ATAD5 | 0.732 | SR-HSE | 0.036 |
| SR-MMP | 0.972 | SR-p53 | 0.878 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.