Compound information
- Natural Products
- ZC1466144
- Molecular Formula
- C17H21N5O2
- Molecular Weight
- 327.169524912 g/mol
- Structure
-
- IUPAC Name
- 4-[(6-methoxypyrimidin-4-yl)amino]-N-phenyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C17H21N5O2/c1-24-16-11-15(18-12-19-16)20-14-7-9-22(10-8-14)17(23)21-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,21,23)(H,18,19,20)
- InChI Key
- RAESKSGUJNMEBQ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC2CCN(C(=O)Nc3ccccc3)CC2)ncn1
- Source
- ZINC001158087283
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 79.38 Å2 | LogP | 2.675 |
| LogS | -3.63 | LogD | 2.71 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.987 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.732 | Caco-2 | -5.033 |
| MDCK | -5.213 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.741 | PPB | 83.421 |
| VD | 0.935 | Fu | 0.63 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.115 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.481 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.791 | CYP2C19 substrate | 0.788 |
| CYP2C8 substrate | 0.656 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.143 | CYP2D6 inhibitor | 0.226 |
| CYP2D6 substrate | 0.965 | CYP2E1 substrate | 0.258 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.719 | CL | 9.882 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.62 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.234 |
| FDAMDD | 0.522 | Skin Sensitization | 0.793 |
| Carcinogenicity | 0.365 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.039 | Respiratory Toxicity | 0.751 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.277 | IGC50 | 2.416 |
| LC50FM | -2.995 | LC50DM | 0.215 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.374 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.835 | NR-Aromatase | 0.087 |
| NR-ER | 0.598 | NR-ER-LBD | 0.26 |
| NR-PPAR-gamma | 0.319 | SR-ARE | 0.846 |
| SR-ATAD5 | 0.678 | SR-HSE | 0.149 |
| SR-MMP | 0.115 | SR-p53 | 0.411 |
Similar covalent drugs
No similar covalent drugs found for this compound.