Compound information
- Natural Products
- ZC1982538
- Molecular Formula
- C24H22N4O4
- Molecular Weight
- 430.164105184 g/mol
- Structure
-
- IUPAC Name
- N-methyl-4-[3-[[4-[(prop-2-enoylamino)methyl]benzoyl]amino]phenoxy]pyridine-2-carboxamide
- InChI
- InChI=1S/C24H22N4O4/c1-3-22(29)27-15-16-7-9-17(10-8-16)23(30)28-18-5-4-6-19(13-18)32-20-11-12-26-21(14-20)24(31)25-2/h3-14H,1,15H2,2H3,(H,25,31)(H,27,29)(H,28,30)
- InChI Key
- JJZVZYLXKVJQLM-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(=O)Nc2cccc(Oc3ccnc(C(=O)NC)c3)c2)cc1
- Source
- ZINC000817003676
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 109.42 Å2 | LogP | 2.965 |
| LogS | -6.021 | LogD | 2.876 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.317 |
| HIA | 0.957 | F20 % | 0.981 |
| F30 % | 0.047 | Caco-2 | -5.361 |
| MDCK | -5.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.299 | PPB | 91.828 |
| VD | 0.611 | Fu | 2.113 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.765 | CYP1A2 substrate | 0.704 |
| CYP2A6 substrate | 0.387 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.91 | CYP2C19 substrate | 0.939 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.959 |
| CYP2C9 substrate | 0.271 | CYP2D6 inhibitor | 0.204 |
| CYP2D6 substrate | 0.889 | CYP2E1 substrate | 0.121 |
| CYP3A4 inhibitor | 0.763 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.596 | CL | 3.358 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.636 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.816 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.462 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.015 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.091 | IGC50 | 3.965 |
| LC50FM | 1.963 | LC50DM | -2.281 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.323 | NR-Aromatase | 0.173 |
| NR-ER | 0.834 | NR-ER-LBD | 0.458 |
| NR-PPAR-gamma | 0.882 | SR-ARE | 0.925 |
| SR-ATAD5 | 0.811 | SR-HSE | 0.314 |
| SR-MMP | 0.649 | SR-p53 | 0.715 |
Similar covalent drugs
No similar covalent drugs found for this compound.