Compound information
- Natural Products
- ZC2368368
- Molecular Formula
- C14H10ClF3N4O
- Molecular Weight
- 342.04952328 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
- InChI
- InChI=1S/C14H10ClF3N4O/c1-2-11(23)20-8-4-3-5-9(6-8)21-12-10(14(16,17)18)7-19-13(15)22-12/h2-7H,1H2,(H,20,23)(H,19,21,22)
- InChI Key
- AXMHVOLJINONIM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1
- Source
- ZINC000167749986
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.91 Å2 | LogP | 3.572 |
| LogS | -3.898 | LogD | 3.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.013 |
| HIA | 0.968 | F20 % | 0.989 |
| F30 % | 0.937 | Caco-2 | -4.969 |
| MDCK | -4.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.46 | PPB | 90.627 |
| VD | 1.102 | Fu | 1.878 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.757 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.737 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.797 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.88 |
| CYP2D6 substrate | 0.821 | CYP2E1 substrate | 0.497 |
| CYP3A4 inhibitor | 0.675 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.267 | CL | 10.509 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.082 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.056 | Rat Oral Acute Toxicity | 0.358 |
| FDAMDD | 0.813 | Skin Sensitization | 0.84 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.028 | Respiratory Toxicity | 0.982 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.114 | IGC50 | 3.345 |
| LC50FM | 5.467 | LC50DM | 5.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.296 | NR-AR-LBD | 0.36 |
| NR-AhR | 0.684 | NR-Aromatase | 0.237 |
| NR-ER | 0.664 | NR-ER-LBD | 0.456 |
| NR-PPAR-gamma | 0.914 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.593 | SR-HSE | 0.583 |
| SR-MMP | 0.937 | SR-p53 | 0.885 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.