BBP-22278 Red
Cc1cc(Nc2cc(C3CCN(c4nc(C)c(C)n4C)C3)cc(C)c2F)n[nH]1
0.383
Platform Score
2D Structure
C21H27FN6 | Exact mass: 382.2281
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
62
TPSA
382
MW
2
HBD
4.3
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+ (penetrant) |
| ADMET Status | Fail |
| hERG Risk | pIC50 1.0 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 382.49 Da |
| TPSA | 61.8 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.25 |
| Fsp3 | 0.429 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.708 |
| SA Score | 3.45 (1=easy, 10=hard) |
| CNS MPO | 2.44 / 4.0 |
| Formula | C21H27FN6 |
| Exact Mass | 382.2281 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC(C4CCCC4)C3)C2)C1 |
| Source Versions | v17 |
| Best Source Score | 0.6958 |
| Best Source Rank | #660 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XFGLWLKIJIGXMD-UHFFFAOYSA-N |
| Filter Pass | Yes |