Compound information
- Natural Products
- ZC2805606
- Molecular Formula
- C27H29F3N8O2
- Molecular Weight
- 554.236556828 g/mol
- Structure
-
- IUPAC Name
- N-[5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-6-(2,2,2-trifluoroethoxy)-3-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C27H29F3N8O2/c1-5-23(39)33-20-14-21(25(40-16-27(28,29)30)36-24(20)37(3)13-12-31-2)35-26-32-11-10-19(34-26)18-15-38(4)22-9-7-6-8-17(18)22/h5-11,14-15,31H,1,12-13,16H2,2-4H3,(H,33,39)(H,32,34,35)
- InChI Key
- OYVNKZAYJFLKCX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC(F)(F)F)nc1N(C)CCNC
- Source
- ZINC001911936341
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 40 | Ring Count | 4 |
| Heteroatom Count | 13 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 109.23 Å2 | LogP | 4.607 |
| LogS | -3.902 | LogD | 3.992 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.959 | Pgp substrate | 0.996 |
| HIA | 0.956 | F20 % | 0.976 |
| F30 % | 0.953 | Caco-2 | -5.003 |
| MDCK | -4.804 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.029 | PPB | 84.047 |
| VD | 1.808 | Fu | 1.448 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.532 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.265 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.068 | CYP2C19 substrate | 0.906 |
| CYP2C8 substrate | 0.629 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.222 |
| CYP3A4 inhibitor | 0.882 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.108 | CL | 5.29 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.812 | Hepatotoxicity | 0.92 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.231 |
| FDAMDD | 0.961 | Skin Sensitization | 0.294 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.697 | IGC50 | 4.162 |
| LC50FM | -8.826 | LC50DM | 0.638 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.413 | NR-AR-LBD | 0.717 |
| NR-AhR | 0.893 | NR-Aromatase | 0.719 |
| NR-ER | 0.57 | NR-ER-LBD | 0.552 |
| NR-PPAR-gamma | 0.925 | SR-ARE | 0.921 |
| SR-ATAD5 | 0.846 | SR-HSE | 0.708 |
| SR-MMP | 0.877 | SR-p53 | 0.945 |