Compound information
- Natural Products
- ZC2655053
- Molecular Formula
- C23H26N6O
- Molecular Weight
- 402.216809452 g/mol
- Structure
-
- IUPAC Name
- 4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C23H26N6O/c1-17-8-10-20(11-9-17)26-21-16-22(25-18(2)24-21)28-12-14-29(15-13-28)23(30)27-19-6-4-3-5-7-19/h3-11,16H,12-15H2,1-2H3,(H,27,30)(H,24,25,26)
- InChI Key
- AUVLGTOWMATNHP-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Nc2cc(N3CCN(C(=O)Nc4ccccc4)CC3)nc(C)n2)cc1
- Source
- ZINC000021795296
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 | 4.437 |
| LogS | -5.255 | LogD | 3.905 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.946 |
| HIA | 0.969 | F20 % | 0.931 |
| F30 % | 0.947 | Caco-2 | -5.092 |
| MDCK | -5.506 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 97.421 |
| VD | 1.003 | Fu | 1.935 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.46 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.883 | CYP2C19 substrate | 0.953 |
| CYP2C8 substrate | 0.919 | CYP2C9 inhibitor | 0.401 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.817 |
| CYP2D6 substrate | 0.971 | CYP2E1 substrate | 0.426 |
| CYP3A4 inhibitor | 0.683 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.468 | CL | 4.739 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.89 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.092 | Rat Oral Acute Toxicity | 0.323 |
| FDAMDD | 0.781 | Skin Sensitization | 0.33 |
| Carcinogenicity | 0.713 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.636 | IGC50 | 3.784 |
| LC50FM | 0.991 | LC50DM | -5.54 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.625 | NR-AR-LBD | 0.31 |
| NR-AhR | 0.947 | NR-Aromatase | 0.072 |
| NR-ER | 0.784 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.411 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.199 |
| SR-MMP | 0.869 | SR-p53 | 0.775 |
Similar covalent drugs
No similar covalent drugs found for this compound.