Compound information
- Natural Products
- ZC2995792
- Molecular Formula
- C28H26FN7O2
- Molecular Weight
- 511.213201292 g/mol
- Structure
-
- IUPAC Name
- 3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[2-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)34-25-11-10-22(17-23(25)29)33-28-31-14-12-24(35-28)20-7-4-13-30-18-20/h3-14,16-18H,15H2,1-2H3,(H,32,37)(H,34,38)(H,31,33,35)/b9-5+
- InChI Key
- BDOQPGDTVPTQBM-WEVVVXLNSA-N
- SMILES
- CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2F)c1
- Source
- ZINC001875379972
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 | 3.429 |
| LogS | -4.448 | LogD | 3.432 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.099 | Pgp substrate | 0.184 |
| HIA | 0.966 | F20 % | 0.963 |
| F30 % | 0.372 | Caco-2 | -4.922 |
| MDCK | -5.407 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 71.461 |
| VD | 1.393 | Fu | 1.861 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.744 |
| CYP2A6 substrate | 0.174 | CYP2B6 substrate | 0.675 |
| CYP2C19 inhibitor | 0.182 | CYP2C19 substrate | 0.913 |
| CYP2C8 substrate | 0.93 | CYP2C9 inhibitor | 0.031 |
| CYP2C9 substrate | 0.767 | CYP2D6 inhibitor | 0.751 |
| CYP2D6 substrate | 0.943 | CYP2E1 substrate | 0.24 |
| CYP3A4 inhibitor | 0.806 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.326 | CL | 5.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.07 |
| FDAMDD | 0.925 | Skin Sensitization | 0.951 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.683 | IGC50 | 4.546 |
| LC50FM | -3.452 | LC50DM | 1.091 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.351 |
| NR-AhR | 0.966 | NR-Aromatase | 0.676 |
| NR-ER | 0.819 | NR-ER-LBD | 0.586 |
| NR-PPAR-gamma | 0.92 | SR-ARE | 0.944 |
| SR-ATAD5 | 0.844 | SR-HSE | 0.672 |
| SR-MMP | 0.966 | SR-p53 | 0.899 |
Similar covalent drugs
No similar covalent drugs found for this compound.