Compound information
- Natural Products
- ZC2249980
- Molecular Formula
- C14H13ClF3N5O
- Molecular Weight
- 359.076072376 g/mol
- Structure
-
- IUPAC Name
- 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(dimethylamino)pyrimidin-5-yl]urea
- InChI
- InChI=1S/C14H13ClF3N5O/c1-23(2)12-19-6-9(7-20-12)22-13(24)21-8-3-4-11(15)10(5-8)14(16,17)18/h3-7H,1-2H3,(H2,21,22,24)
- InChI Key
- SLKQZTKWPQPVFH-UHFFFAOYSA-N
- SMILES
- CN(C)c1ncc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1
- Source
- ZINC000224261467
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.15 Å2 | LogP | 3.89 |
| LogS | -3.812 | LogD | 3.703 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.09 | Pgp substrate | 0.021 |
| HIA | 0.964 | F20 % | 0.985 |
| F30 % | 0.937 | Caco-2 | -5.291 |
| MDCK | -4.96 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.08 | PPB | 95.767 |
| VD | 0.991 | Fu | 1.943 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.721 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.837 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.933 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.726 |
| CYP3A4 inhibitor | 0.647 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.229 | CL | 10.909 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.259 |
| FDAMDD | 0.34 | Skin Sensitization | 0.604 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.988 | IGC50 | 2.959 |
| LC50FM | 4.419 | LC50DM | 6.076 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.866 | NR-Aromatase | 0.709 |
| NR-ER | 0.631 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.726 | SR-ARE | 0.836 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.053 |
| SR-MMP | 0.924 | SR-p53 | 0.839 |
Similar covalent drugs
No similar covalent drugs found for this compound.