Compound information
- Natural Products
- ZC1877883
- Molecular Formula
- C19H21ClN4O
- Molecular Weight
- 356.140388972 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
- InChI
- InChI=1S/C19H21ClN4O/c1-13-2-5-16(20)10-17(13)23-6-8-24(9-7-23)19(25)15-11-21-18(22-12-15)14-3-4-14/h2,5,10-12,14H,3-4,6-9H2,1H3
- InChI Key
- UYNXCKJQGSHFQJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnc(C3CC3)nc2)CC1
- Source
- ZINC000222598814
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 3.18 |
| LogS | -4.111 | LogD | 3.202 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.864 | Pgp substrate | 0.012 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.811 |
| MDCK | -4.794 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.02 | PPB | 93.035 |
| VD | 1.111 | Fu | 1.321 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.09 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.356 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.904 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.84 |
| CYP2C9 substrate | 0.815 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.222 |
| CYP3A4 inhibitor | 0.12 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 2.242 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.602 | Hepatotoxicity | 0.932 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.801 |
| FDAMDD | 0.767 | Skin Sensitization | 0.342 |
| Carcinogenicity | 0.5 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.312 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.289 | IGC50 | 3.382 |
| LC50FM | -12.185 | LC50DM | -4.354 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.226 |
| NR-AhR | 0.603 | NR-Aromatase | 0.051 |
| NR-ER | 0.364 | NR-ER-LBD | 0.323 |
| NR-PPAR-gamma | 0.211 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.62 | SR-HSE | 0.38 |
| SR-MMP | 0.011 | SR-p53 | 0.336 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.