Compound information
- Natural Products
- ZC3406471
- Molecular Formula
- C30H22Cl2F6N4O2
- Molecular Weight
- 654.102400624 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenyl]-2-methyl-phenyl]urea
- InChI
- InChI=1S/C30H22Cl2F6N4O2/c1-15-11-17(3-9-25(15)41-27(43)39-19-5-7-23(31)21(13-19)29(33,34)35)18-4-10-26(16(2)12-18)42-28(44)40-20-6-8-24(32)22(14-20)30(36,37)38/h3-14H,1-2H3,(H2,39,41,43)(H2,40,42,44)
- InChI Key
- GANBZHKIGGPTID-UHFFFAOYSA-N
- SMILES
- Cc1cc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)ccc1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
- Source
- ZINC000150649240
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 44 | Ring Count | 4 |
| Heteroatom Count | 14 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 82.26 Å2 | LogP | 8.161 |
| LogS | -7.773 | LogD | 3.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.977 | Pgp substrate | 0.529 |
| HIA | 0.969 | F20 % | 0.95 |
| F30 % | 0.893 | Caco-2 | -5.833 |
| MDCK | -4.935 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.0 | PPB | 103.629 |
| VD | 2.197 | Fu | 3.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.178 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.422 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.766 | CYP2C19 substrate | 0.915 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.077 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.144 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.477 |
| CYP3A4 inhibitor | 0.423 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.062 | CL | 3.798 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.054 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.216 |
| FDAMDD | 0.937 | Skin Sensitization | 0.409 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.581 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.53 | IGC50 | 5.342 |
| LC50FM | 2.327 | LC50DM | 8.321 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.477 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.77 | NR-Aromatase | 0.442 |
| NR-ER | 0.765 | NR-ER-LBD | 0.871 |
| NR-PPAR-gamma | 0.95 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.061 |
| SR-MMP | 0.961 | SR-p53 | 0.956 |
Similar covalent drugs
No similar covalent drugs found for this compound.