Compound information
- Natural Products
- ZC3572945
- Molecular Formula
- C28H22Cl4N4O2
- Molecular Weight
- 586.049686664 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-[4-[4-[(3,4-dichlorophenyl)carbamoylamino]-3-methyl-phenyl]-2-methyl-phenyl]urea
- InChI
- InChI=1S/C28H22Cl4N4O2/c1-15-11-17(3-9-25(15)35-27(37)33-19-5-7-21(29)23(31)13-19)18-4-10-26(16(2)12-18)36-28(38)34-20-6-8-22(30)24(32)14-20/h3-14H,1-2H3,(H2,33,35,37)(H2,34,36,38)
- InChI Key
- OGBCQIRWOCUZDM-UHFFFAOYSA-N
- SMILES
- Cc1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c(C)c2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000100928403
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 82.26 Å2 | LogP | 8.006 |
| LogS | -7.678 | LogD | 3.878 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.966 | Pgp substrate | 0.292 |
| HIA | 0.96 | F20 % | 0.987 |
| F30 % | 0.838 | Caco-2 | -5.617 |
| MDCK | -4.816 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 99.339 |
| VD | 1.145 | Fu | 2.392 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.872 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.459 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.568 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.961 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.159 |
| CYP2D6 substrate | 0.896 | CYP2E1 substrate | 0.411 |
| CYP3A4 inhibitor | 0.239 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.266 | CL | 3.192 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.921 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.875 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.106 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.518 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.651 | IGC50 | 6.094 |
| LC50FM | 3.292 | LC50DM | 7.669 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.601 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.956 | NR-Aromatase | 0.242 |
| NR-ER | 0.845 | NR-ER-LBD | 0.866 |
| NR-PPAR-gamma | 0.922 | SR-ARE | 0.875 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.087 |
| SR-MMP | 0.967 | SR-p53 | 0.952 |
Similar covalent drugs
No similar covalent drugs found for this compound.