Compound information
- Natural Products
- ZC3523228
- Molecular Formula
- C23H16Cl2F6N4O2
- Molecular Weight
- 564.055450432 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-4-methyl-phenyl]urea
- InChI
- InChI=1S/C23H16Cl2F6N4O2/c1-11-2-3-14(34-20(36)32-12-4-6-17(24)15(8-12)22(26,27)28)10-19(11)35-21(37)33-13-5-7-18(25)16(9-13)23(29,30)31/h2-10H,1H3,(H2,32,34,36)(H2,33,35,37)
- InChI Key
- LODKGIMQMGHWKG-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000100934905
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 3 |
| Heteroatom Count | 14 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 82.26 Å2 | LogP | 6.74 |
| LogS | -7.412 | LogD | 3.518 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.85 | Pgp substrate | 0.143 |
| HIA | 0.973 | F20 % | 0.988 |
| F30 % | 0.904 | Caco-2 | -5.782 |
| MDCK | -4.897 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 101.963 |
| VD | 2.07 | Fu | 3.038 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.559 | CYP1A2 substrate | 0.499 |
| CYP2A6 substrate | 0.521 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.96 | CYP2C19 substrate | 0.804 |
| CYP2C8 substrate | 0.709 | CYP2C9 inhibitor | 0.761 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.925 |
| CYP2D6 substrate | 0.9 | CYP2E1 substrate | 0.604 |
| CYP3A4 inhibitor | 0.836 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.1 | CL | 4.452 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.093 | Rat Oral Acute Toxicity | 0.3 |
| FDAMDD | 0.923 | Skin Sensitization | 0.798 |
| Carcinogenicity | 0.0 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.786 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.933 | IGC50 | 3.805 |
| LC50FM | 3.569 | LC50DM | 8.055 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.284 |
| NR-AhR | 0.855 | NR-Aromatase | 0.236 |
| NR-ER | 0.685 | NR-ER-LBD | 0.689 |
| NR-PPAR-gamma | 0.871 | SR-ARE | 0.831 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.05 |
| SR-MMP | 0.984 | SR-p53 | 0.937 |
Similar covalent drugs
No similar covalent drugs found for this compound.