Compound information
- Natural Products
- ZC1377208
- Molecular Formula
- C18H23N5O2
- Molecular Weight
- 341.185174976 g/mol
- Structure
-
- IUPAC Name
- N-(6-methoxypyrimidin-4-yl)-4-(N-methylanilino)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H23N5O2/c1-22(14-6-4-3-5-7-14)15-8-10-23(11-9-15)18(24)21-16-12-17(25-2)20-13-19-16/h3-7,12-13,15H,8-11H2,1-2H3,(H,19,20,21,24)
- InChI Key
- WPTXPJZNXHOTIA-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)N2CCC(N(C)c3ccccc3)CC2)ncn1
- Source
- ZINC000182211182
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 70.59 Å2 | LogP | 2.622 |
| LogS | -3.293 | LogD | 2.834 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.121 | Pgp substrate | 0.009 |
| HIA | 0.966 | F20 % | 0.995 |
| F30 % | 0.849 | Caco-2 | -4.625 |
| MDCK | -4.736 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.582 | PPB | 82.72 |
| VD | 0.825 | Fu | 0.825 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.471 | CYP2B6 substrate | 0.722 |
| CYP2C19 inhibitor | 0.726 | CYP2C19 substrate | 0.848 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.852 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.37 |
| CYP3A4 inhibitor | 0.16 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.798 | CL | 6.743 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.772 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.404 | Skin Sensitization | 0.877 |
| Carcinogenicity | 0.831 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.029 | Respiratory Toxicity | 0.413 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.435 | IGC50 | 2.638 |
| LC50FM | -4.284 | LC50DM | 0.186 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.368 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.77 | NR-Aromatase | 0.027 |
| NR-ER | 0.487 | NR-ER-LBD | 0.249 |
| NR-PPAR-gamma | 0.247 | SR-ARE | 0.769 |
| SR-ATAD5 | 0.697 | SR-HSE | 0.078 |
| SR-MMP | 0.064 | SR-p53 | 0.103 |
Similar covalent drugs
No similar covalent drugs found for this compound.