Compound information
- Natural Products
- ZC2953275
- Molecular Formula
- C21H17F3N4O3
- Molecular Weight
- 430.125275064 g/mol
- Structure
-
- IUPAC Name
- N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
- InChI
- InChI=1S/C21H17F3N4O3/c1-25-19(29)18-12-17(9-10-26-18)31-16-7-5-14(6-8-16)27-20(30)28-15-4-2-3-13(11-15)21(22,23)24/h2-12H,1H3,(H,25,29)(H2,27,28,30)
- InChI Key
- WFTZMAAMCVPJJT-UHFFFAOYSA-N
- SMILES
- CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
- Source
- ZINC000063298382
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 92.35 Å2 | LogP | 4.077 |
| LogS | -6.604 | LogD | 3.676 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.957 | Pgp substrate | 0.079 |
| HIA | 0.972 | F20 % | 0.985 |
| F30 % | 0.622 | Caco-2 | -5.237 |
| MDCK | -4.546 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.05 | PPB | 98.424 |
| VD | 0.913 | Fu | 2.477 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.37 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.987 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.918 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.465 |
| CYP3A4 inhibitor | 0.806 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.424 | CL | 8.792 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.23 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.065 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.861 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.91 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.075 | IGC50 | 3.594 |
| LC50FM | 3.326 | LC50DM | 5.687 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.767 | NR-Aromatase | 0.705 |
| NR-ER | 0.831 | NR-ER-LBD | 0.438 |
| NR-PPAR-gamma | 0.633 | SR-ARE | 0.932 |
| SR-ATAD5 | 0.502 | SR-HSE | 0.079 |
| SR-MMP | 0.911 | SR-p53 | 0.817 |
Similar covalent drugs
No similar covalent drugs found for this compound.