Compound information
- Natural Products
- ZC1424624
- Molecular Formula
- C18H23N5O3
- Molecular Weight
- 357.180089596 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-[(6-methoxypyrimidin-4-yl)amino]piperidine-1-carboxamide
- InChI
- InChI=1S/C18H23N5O3/c1-25-15-5-3-4-14(10-15)22-18(24)23-8-6-13(7-9-23)21-16-11-17(26-2)20-12-19-16/h3-5,10-13H,6-9H2,1-2H3,(H,22,24)(H,19,20,21)
- InChI Key
- DRUHDZUKDJXGIN-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCC(Nc3cc(OC)ncn3)CC2)c1
- Source
- ZINC001888876330
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 88.61 Å2 | LogP | 2.874 |
| LogS | -4.076 | LogD | 2.85 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.207 | Pgp substrate | 0.982 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.751 | Caco-2 | -5.095 |
| MDCK | -5.113 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.647 | PPB | 82.976 |
| VD | 0.872 | Fu | 0.562 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.043 | CYP1A2 substrate | 0.702 |
| CYP2A6 substrate | 0.288 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.751 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.162 |
| CYP3A4 inhibitor | 0.853 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.796 | CL | 10.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.799 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.202 |
| FDAMDD | 0.743 | Skin Sensitization | 0.249 |
| Carcinogenicity | 0.396 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.008 | Respiratory Toxicity | 0.673 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.459 | IGC50 | 2.354 |
| LC50FM | -5.773 | LC50DM | 0.632 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.389 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.784 | NR-Aromatase | 0.091 |
| NR-ER | 0.608 | NR-ER-LBD | 0.268 |
| NR-PPAR-gamma | 0.286 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.703 | SR-HSE | 0.138 |
| SR-MMP | 0.082 | SR-p53 | 0.463 |
Similar covalent drugs
No similar covalent drugs found for this compound.