Compound information
- Natural Products
- ZC1571806
- Molecular Formula
- C23H24N4O5
- Molecular Weight
- 436.174669868 g/mol
- Structure
-
- IUPAC Name
- [(1R)-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-/m1/s1
- InChI Key
- BXQGVPSDFVUMJC-MRXNPFEDSA-N
- SMILES
- C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1
- Source
- ZINC000024929056
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 | 2.144 |
| LogS | -5.074 | LogD | 2.152 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.949 | Pgp substrate | 0.981 |
| HIA | 0.958 | F20 % | 0.985 |
| F30 % | 0.776 | Caco-2 | -5.179 |
| MDCK | -5.684 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 71.73 |
| VD | 0.35 | Fu | 1.178 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.073 | CYP1A2 substrate | 0.581 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.463 |
| CYP2C19 inhibitor | 0.368 | CYP2C19 substrate | 0.755 |
| CYP2C8 substrate | 0.866 | CYP2C9 inhibitor | 0.731 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.329 |
| CYP2D6 substrate | 0.781 | CYP2E1 substrate | 0.389 |
| CYP3A4 inhibitor | 0.333 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.599 | CL | 7.218 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.081 |
| FDAMDD | 0.618 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.228 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.084 | Respiratory Toxicity | 0.461 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.119 | IGC50 | 3.368 |
| LC50FM | -4.003 | LC50DM | 3.41 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.682 | NR-AR-LBD | 0.355 |
| NR-AhR | 0.469 | NR-Aromatase | 0.043 |
| NR-ER | 0.794 | NR-ER-LBD | 0.617 |
| NR-PPAR-gamma | 0.708 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.854 | SR-HSE | 0.207 |
| SR-MMP | 0.088 | SR-p53 | 0.787 |
Similar covalent drugs
No similar covalent drugs found for this compound.