Compound information
- Natural Products
- ZC614509
- Molecular Formula
- C19H22N4O3
- Molecular Weight
- 354.169190564 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(3-pyridylamino)ethyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C19H22N4O3/c24-18(21-16-7-4-8-20-14-16)17(13-15-5-2-1-3-6-15)22-19(25)23-9-11-26-12-10-23/h1-8,14,17H,9-13H2,(H,21,24)(H,22,25)/t17-/m0/s1
- InChI Key
- FHWHFGRMGHVSMX-KRWDZBQOSA-N
- SMILES
- O=C(Nc1cccnc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
- Source
- ZINC000044903666
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 83.56 Å2 | LogP | 1.384 |
| LogS | -2.606 | LogD | 1.293 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.782 |
| HIA | 0.379 | F20 % | 0.796 |
| F30 % | 0.016 | Caco-2 | -5.272 |
| MDCK | -5.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.127 | PPB | 70.026 |
| VD | 0.521 | Fu | 0.663 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.091 | CYP1A2 substrate | 0.624 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.665 |
| CYP2C19 inhibitor | 0.079 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.78 | CYP2C9 inhibitor | 0.115 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.915 |
| CYP3A4 inhibitor | 0.179 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.731 | CL | 2.925 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.472 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.468 |
| FDAMDD | 0.092 | Skin Sensitization | 0.592 |
| Carcinogenicity | 0.189 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.107 | IGC50 | 2.63 |
| LC50FM | -0.13 | LC50DM | -0.188 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.18 |
| NR-AhR | 0.429 | NR-Aromatase | 0.052 |
| NR-ER | 0.396 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.65 |
| SR-ATAD5 | 0.592 | SR-HSE | 0.21 |
| SR-MMP | 0.093 | SR-p53 | 0.087 |
Similar covalent drugs
No similar covalent drugs found for this compound.