BBP-28822 Yellow
Cc1cc(Nc2nc(N(C)c3c(F)cc(C4OCCO4)cc3F)ncc2C2CC2)n[nH]1
0.391
Platform Score
2D Structure
C21H22F2N6O2 | Exact mass: 428.1772
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
428
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
| Docking Rank | #- of 1,249 |
| Consensus Score | - |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB- (non-penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.8 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 428.44 Da |
| TPSA | 88.2 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.22 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 5 (3 aromatic) |
| QED | 0.608 |
| SA Score | 3.30 (1=easy, 10=hard) |
| CNS MPO | 1.80 / 4.0 |
| Formula | C21H22F2N6O2 |
| Exact Mass | 428.1772 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCC(C4CCCC4)CC3)CCC2C2CC2)C1 |
| Source Versions | v36 |
| Best Source Score | 0.7641 |
| Best Source Rank | #525 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XFRFCMLQDKABDA-UHFFFAOYSA-N |
| Filter Pass | Yes |