BBP-26493 Red
CCN1CCC(c2cc(F)c(N(C)c3ncc(C4CC4)c(Nc4cc(C)[nH]n4)n3)c(F)c2)CN1
0.261
Platform Score
2D Structure
C24H30F2N8 | Exact mass: 468.2561
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
469
MW
3
HBD
4.5
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 | Fail |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Positive |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 468.56 Da |
| TPSA | 85.0 A^2 |
| HBD | 3 |
| HBA | 7 |
| SlogP | 4.49 |
| Fsp3 | 0.458 |
| Rotatable Bonds | 7 |
| Rings | 5 (3 aromatic) |
| QED | 0.471 |
| SA Score | 4.00 (1=easy, 10=hard) |
| CNS MPO | 1.08 / 4.0 |
| Formula | C24H30F2N8 |
| Exact Mass | 468.2561 |
Classification
| Scaffold (Murcko) | C1CCC(C2CCC(CC3CCC(C4CC4)C(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v33 |
| Best Source Score | 0.7274 |
| Best Source Rank | #669 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | PTTIMXSJNAHYQO-UHFFFAOYSA-N |
| Filter Pass | Yes |