Compound information
- Natural Products
- ZC2803141
- Molecular Formula
- C29H35FN8O3
- Molecular Weight
- 562.2816152 g/mol
- Structure
-
- IUPAC Name
- N-[2-[2-(dimethylamino)ethyl-methyl-amino]-5-[[4-(5-fluoro-3-isopropyl-2-oxo-benzimidazol-1-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H35FN8O3/c1-8-27(39)32-20-16-21(25(41-7)17-23(20)36(6)14-13-35(4)5)33-28-31-12-11-26(34-28)38-22-10-9-19(30)15-24(22)37(18(2)3)29(38)40/h8-12,15-18H,1,13-14H2,2-7H3,(H,32,39)(H,31,33,34)
- InChI Key
- ZISPMWTYPDYENI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)n(C(C)C)c4cc(F)ccc43)n2)c(OC)cc1N(C)CCN(C)C
- Source
- ZINC001775937522
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 41 | Ring Count | 4 |
| Heteroatom Count | 12 | Rotatable Bond Count | 11 |
| Hydrogen Bond Acceptor Count | 10 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 109.55 Å2 | LogP | 4.449 |
| LogS | -4.488 | LogD | 3.886 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.995 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.864 | Caco-2 | -4.814 |
| MDCK | -5.198 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.039 | PPB | 90.138 |
| VD | 1.33 | Fu | 1.212 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.089 | CYP1A2 substrate | 0.826 |
| CYP2A6 substrate | 0.382 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.064 | CYP2C19 substrate | 0.938 |
| CYP2C8 substrate | 0.932 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.521 |
| CYP3A4 inhibitor | 0.129 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.277 | CL | 5.239 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.065 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.048 |
| FDAMDD | 0.919 | Skin Sensitization | 0.102 |
| Carcinogenicity | 0.425 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.893 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.782 | IGC50 | 3.912 |
| LC50FM | -5.146 | LC50DM | 2.976 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.433 | NR-AR-LBD | 0.705 |
| NR-AhR | 0.731 | NR-Aromatase | 0.556 |
| NR-ER | 0.434 | NR-ER-LBD | 0.47 |
| NR-PPAR-gamma | 0.832 | SR-ARE | 0.795 |
| SR-ATAD5 | 0.826 | SR-HSE | 0.285 |
| SR-MMP | 0.546 | SR-p53 | 0.922 |