Compound information
- Natural Products
- ZC2252682
- Molecular Formula
- C20H23ClN4O
- Molecular Weight
- 370.156039036 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(2-cyclopropyl-4-methyl-pyrimidin-5-yl)methanone
- InChI
- InChI=1S/C20H23ClN4O/c1-13-3-6-16(21)11-18(13)24-7-9-25(10-8-24)20(26)17-12-22-19(15-4-5-15)23-14(17)2/h3,6,11-12,15H,4-5,7-10H2,1-2H3
- InChI Key
- FLJYPDQPOAKGPA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnc(C3CC3)nc2C)CC1
- Source
- ZINC000222567060
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 3.514 |
| LogS | -4.453 | LogD | 3.337 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.883 | Pgp substrate | 0.126 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.857 |
| MDCK | -4.711 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.099 | PPB | 90.963 |
| VD | 0.874 | Fu | 1.629 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.643 |
| CYP2A6 substrate | 0.31 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.909 | CYP2C19 substrate | 0.752 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.762 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.209 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.085 | CL | 2.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.806 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.818 |
| FDAMDD | 0.839 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.935 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.794 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.392 | IGC50 | 3.459 |
| LC50FM | -8.652 | LC50DM | -5.067 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.508 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.749 | NR-Aromatase | 0.043 |
| NR-ER | 0.275 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.203 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.513 | SR-HSE | 0.15 |
| SR-MMP | 0.011 | SR-p53 | 0.18 |
Similar covalent drugs
No similar covalent drugs found for this compound.