Compound information
- Natural Products
- ZC606177
- Molecular Formula
- C19H22N4O3
- Molecular Weight
- 354.169190564 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-benzyl-2-oxo-2-(4-pyridylamino)ethyl]morpholine-4-carboxamide
- InChI
- InChI=1S/C19H22N4O3/c24-18(21-16-6-8-20-9-7-16)17(14-15-4-2-1-3-5-15)22-19(25)23-10-12-26-13-11-23/h1-9,17H,10-14H2,(H,22,25)(H,20,21,24)/t17-/m0/s1
- InChI Key
- OUHLYBAURIIVLM-KRWDZBQOSA-N
- SMILES
- O=C(Nc1ccncc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
- Source
- ZINC000044892632
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 | 1.284 |
| LogS | -2.771 | LogD | 1.39 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.838 |
| HIA | 0.47 | F20 % | 0.959 |
| F30 % | 0.032 | Caco-2 | -5.236 |
| MDCK | -5.592 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 71.008 |
| VD | 0.506 | Fu | 0.494 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.616 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.205 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.103 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.577 | CL | 2.251 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.514 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.504 |
| FDAMDD | 0.107 | Skin Sensitization | 0.793 |
| Carcinogenicity | 0.273 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.064 | IGC50 | 2.678 |
| LC50FM | -0.467 | LC50DM | -0.715 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.678 | NR-Aromatase | 0.082 |
| NR-ER | 0.436 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.251 | SR-ARE | 0.696 |
| SR-ATAD5 | 0.645 | SR-HSE | 0.233 |
| SR-MMP | 0.079 | SR-p53 | 0.202 |
Similar covalent drugs
No similar covalent drugs found for this compound.