Compound information
- Natural Products
- ZC2654393
- Molecular Formula
- C23H26N6O
- Molecular Weight
- 402.216809452 g/mol
- Structure
-
- IUPAC Name
- 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C23H26N6O/c1-17-8-10-20(11-9-17)25-22-24-18(2)16-21(27-22)28-12-14-29(15-13-28)23(30)26-19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3,(H,26,30)(H,24,25,27)
- InChI Key
- JXSPLQVIHFZHQJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccccc4)CC3)n2)cc1
- Source
- ZINC000065363191
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 73.39 Å2 | LogP | 4.68 |
| LogS | -5.232 | LogD | 4.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.971 |
| HIA | 0.961 | F20 % | 0.985 |
| F30 % | 0.937 | Caco-2 | -4.664 |
| MDCK | -5.454 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 98.403 |
| VD | 1.059 | Fu | 2.096 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.891 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.452 | CYP2B6 substrate | 0.646 |
| CYP2C19 inhibitor | 0.882 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.916 | CYP2C9 inhibitor | 0.328 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.894 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.339 |
| CYP3A4 inhibitor | 0.751 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.491 | CL | 4.86 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.876 | Hepatotoxicity | 0.926 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.144 |
| FDAMDD | 0.688 | Skin Sensitization | 0.839 |
| Carcinogenicity | 0.775 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.04 | IGC50 | 3.838 |
| LC50FM | 0.964 | LC50DM | -4.722 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.693 | NR-AR-LBD | 0.327 |
| NR-AhR | 0.963 | NR-Aromatase | 0.083 |
| NR-ER | 0.78 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.434 | SR-ARE | 0.907 |
| SR-ATAD5 | 0.797 | SR-HSE | 0.175 |
| SR-MMP | 0.89 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.