BBP-27450 Yellow
CN(c1cc(C2CC2)[nH]n1)c1ncnc(N(C)c2c(F)cc(Br)cc2F)n1
0.449
Platform Score
2D Structure
C17H16BrF2N7 | Exact mass: 435.0619
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
74
TPSA
436
MW
1
HBD
4.0
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 | Pass (no hard fails) |
| hERG Risk | pIC50 0.7 (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 | 436.26 Da |
| TPSA | 73.8 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.05 |
| Fsp3 | 0.294 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.651 |
| SA Score | 3.34 (1=easy, 10=hard) |
| CNS MPO | 2.34 / 4.0 |
| Formula | C17H16BrF2N7 |
| Exact Mass | 435.0619 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1 |
| Source Versions | v34 |
| Best Source Score | 0.7185 |
| Best Source Rank | #788 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | KHCYXUHUWDEPRJ-UHFFFAOYSA-N |
| Filter Pass | Yes |