Compound information
- Natural Products
- ZC1572779
- Molecular Formula
- C23H24N4O5
- Molecular Weight
- 436.174669868 g/mol
- Structure
-
- IUPAC Name
- [(1S)-1-methyl-2-(4-morpholinoanilino)-2-oxo-ethyl] 4-[(2-cyanoacetyl)amino]benzoate
- InChI
- InChI=1S/C23H24N4O5/c1-16(32-23(30)17-2-4-18(5-3-17)25-21(28)10-11-24)22(29)26-19-6-8-20(9-7-19)27-12-14-31-15-13-27/h2-9,16H,10,12-15H2,1H3,(H,25,28)(H,26,29)/t16-/m0/s1
- InChI Key
- BXQGVPSDFVUMJC-INIZCTEOSA-N
- SMILES
- C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
- Source
- ZINC000024929060
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 120.76 Å2 | LogP | 2.112 |
| LogS | -5.071 | LogD | 2.152 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.951 | Pgp substrate | 0.985 |
| HIA | 0.958 | F20 % | 0.971 |
| F30 % | 0.855 | Caco-2 | -5.464 |
| MDCK | -5.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.078 | PPB | 75.373 |
| VD | 0.516 | Fu | 1.115 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.326 | CYP1A2 substrate | 0.59 |
| CYP2A6 substrate | 0.491 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.464 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.892 | CYP2C9 inhibitor | 0.374 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.213 |
| CYP2D6 substrate | 0.886 | CYP2E1 substrate | 0.132 |
| CYP3A4 inhibitor | 0.343 | CYP3A4 substrate | 0.951 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.53 | CL | 8.526 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.131 |
| FDAMDD | 0.562 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.247 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.226 | Respiratory Toxicity | 0.628 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.023 | IGC50 | 3.399 |
| LC50FM | -4.449 | LC50DM | 4.523 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.737 | NR-AR-LBD | 0.387 |
| NR-AhR | 0.595 | NR-Aromatase | 0.14 |
| NR-ER | 0.834 | NR-ER-LBD | 0.722 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.868 |
| SR-ATAD5 | 0.884 | SR-HSE | 0.611 |
| SR-MMP | 0.199 | SR-p53 | 0.877 |
Similar covalent drugs
No similar covalent drugs found for this compound.