Compound information
- Natural Products
- ZC104546
- Molecular Formula
- C20H24N4O5
- Molecular Weight
- 400.174669868 g/mol
- Structure
-
- IUPAC Name
- N-[4-[4-(2-morpholino-2-oxo-acetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C20H24N4O5/c1-2-17(25)21-16-5-3-15(4-6-16)18(26)22-7-9-23(10-8-22)19(27)20(28)24-11-13-29-14-12-24/h2-6H,1,7-14H2,(H,21,25)
- InChI Key
- WCCSUAAPTBXTOM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)cc1
- Source
- ZINC002325882724
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 99.26 Å2 | LogP | -0.281 |
| LogS | -2.658 | LogD | 0.412 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.601 |
| HIA | 0.907 | F20 % | 0.019 |
| F30 % | 0.001 | Caco-2 | -4.704 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 66.225 |
| VD | 0.894 | Fu | 1.065 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.508 |
| CYP2A6 substrate | 0.358 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.079 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.557 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.608 | CYP2E1 substrate | 0.463 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 2.526 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.672 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.855 |
| FDAMDD | 0.501 | Skin Sensitization | 0.276 |
| Carcinogenicity | 0.192 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.729 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.336 | IGC50 | 2.232 |
| LC50FM | -18.462 | LC50DM | -7.819 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.543 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.37 | NR-Aromatase | 0.016 |
| NR-ER | 0.484 | NR-ER-LBD | 0.412 |
| NR-PPAR-gamma | 0.2 | SR-ARE | 0.784 |
| SR-ATAD5 | 0.64 | SR-HSE | 0.341 |
| SR-MMP | 0.018 | SR-p53 | 0.642 |
Similar covalent drugs
No similar covalent drugs found for this compound.