Compound information
- Natural Products
- ZC2408005
- Molecular Formula
- C23H20N4O4
- Molecular Weight
- 416.14845512 g/mol
- Structure
-
- IUPAC Name
- N-methyl-4-[2-[[3-(prop-2-enoylamino)benzoyl]amino]phenoxy]pyridine-2-carboxamide
- InChI
- InChI=1S/C23H20N4O4/c1-3-21(28)26-16-8-6-7-15(13-16)22(29)27-18-9-4-5-10-20(18)31-17-11-12-25-19(14-17)23(30)24-2/h3-14H,1H2,2H3,(H,24,30)(H,26,28)(H,27,29)
- InChI Key
- IWGXNVGFGDOFPK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(=O)Nc2ccccc2Oc2ccnc(C(=O)NC)c2)c1
- Source
- ZINC001137055252
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 109.42 Å2 | LogP | 3.103 |
| LogS | -6.12 | LogD | 2.911 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.04 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.142 | Caco-2 | -5.011 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.493 | PPB | 87.365 |
| VD | 0.649 | Fu | 2.225 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.966 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.31 | CYP2B6 substrate | 0.641 |
| CYP2C19 inhibitor | 0.851 | CYP2C19 substrate | 0.843 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.96 |
| CYP2C9 substrate | 0.021 | CYP2D6 inhibitor | 0.198 |
| CYP2D6 substrate | 0.712 | CYP2E1 substrate | 0.161 |
| CYP3A4 inhibitor | 0.505 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.652 | CL | 1.583 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.816 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.79 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.19 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.693 | IGC50 | 3.902 |
| LC50FM | 3.817 | LC50DM | 0.464 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.789 | NR-Aromatase | 0.179 |
| NR-ER | 0.84 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.875 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.407 |
| SR-MMP | 0.891 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.