Compound information
- Natural Products
- ZC2995494
- Molecular Formula
- C28H26FN7O2
- Molecular Weight
- 511.213201292 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-fluoro-4-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide
- InChI
- InChI=1S/C28H26FN7O2/c1-36(2)15-5-9-26(37)32-21-8-3-6-19(16-21)27(38)33-22-10-11-25(23(29)17-22)35-28-31-14-12-24(34-28)20-7-4-13-30-18-20/h3-14,16-18H,15H2,1-2H3,(H,32,37)(H,33,38)(H,31,34,35)/b9-5+
- InChI Key
- LXMXCGGRKZDNEX-WEVVVXLNSA-N
- SMILES
- CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)c(F)c2)c1
- Source
- ZINC001875380329
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 38 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 9 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 112.14 Å2 | LogP | 3.542 |
| LogS | -4.29 | LogD | 3.66 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.412 | Pgp substrate | 0.255 |
| HIA | 0.967 | F20 % | 0.972 |
| F30 % | 0.495 | Caco-2 | -5.145 |
| MDCK | -5.39 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 76.445 |
| VD | 1.386 | Fu | 1.881 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.752 |
| CYP2A6 substrate | 0.18 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.233 | CYP2C19 substrate | 0.901 |
| CYP2C8 substrate | 0.93 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.802 | CYP2D6 inhibitor | 0.771 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.286 |
| CYP3A4 inhibitor | 0.824 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.298 | CL | 5.822 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.122 | Hepatotoxicity | 0.965 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.067 |
| FDAMDD | 0.934 | Skin Sensitization | 0.941 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.995 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.702 | IGC50 | 4.578 |
| LC50FM | -3.342 | LC50DM | 1.109 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.349 |
| NR-AhR | 0.967 | NR-Aromatase | 0.689 |
| NR-ER | 0.823 | NR-ER-LBD | 0.599 |
| NR-PPAR-gamma | 0.918 | SR-ARE | 0.947 |
| SR-ATAD5 | 0.84 | SR-HSE | 0.695 |
| SR-MMP | 0.969 | SR-p53 | 0.897 |
Similar covalent drugs
No similar covalent drugs found for this compound.