Compound information
- Natural Products
- ZC2650739
- Molecular Formula
- C23H25N5O2
- Molecular Weight
- 403.20082504 g/mol
- Structure
-
- IUPAC Name
- N-[4-(6-methylpyrimidin-4-yl)oxyphenyl]-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C23H25N5O2/c1-17-13-22(26-16-25-17)30-21-6-4-20(5-7-21)27-23(29)28-11-8-18(9-12-28)14-19-3-2-10-24-15-19/h2-7,10,13,15-16,18H,8-9,11-12,14H2,1H3,(H,27,29)
- InChI Key
- ZHVHNCOEPWBQLO-UHFFFAOYSA-N
- SMILES
- Cc1cc(Oc2ccc(NC(=O)N3CCC(Cc4cccnc4)CC3)cc2)ncn1
- Source
- ZINC002325721582
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 80.24 Å2 | LogP | 3.474 |
| LogS | -3.932 | LogD | 3.248 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.271 | Pgp substrate | 0.746 |
| HIA | 0.969 | F20 % | 0.988 |
| F30 % | 0.952 | Caco-2 | -4.898 |
| MDCK | -5.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.151 | PPB | 99.076 |
| VD | 1.095 | Fu | 1.093 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.374 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.875 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 0.286 | CYP2D6 inhibitor | 0.306 |
| CYP2D6 substrate | 0.944 | CYP2E1 substrate | 0.489 |
| CYP3A4 inhibitor | 0.785 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.619 | CL | 8.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.579 | Hepatotoxicity | 0.795 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.763 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.061 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.991 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.572 | IGC50 | 3.786 |
| LC50FM | -5.373 | LC50DM | 0.579 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.218 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.664 | NR-Aromatase | 0.872 |
| NR-ER | 0.57 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.41 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.358 |
| SR-MMP | 0.72 | SR-p53 | 0.218 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.