BBP-21078 Red
CCn1cc(CN2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)nc1C
0.403
Platform Score
2D Structure
C22H30FN7 | Exact mass: 411.2547
Key Metrics
-6.9
Vina (kcal/mol)
#2219
Docking Rank
1
Hinge Binder
75
TPSA
412
MW
2
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.91
kcal/mol (molecular docking)
| Docking Rank | #2219 of 1,249 |
| Consensus Score | 0.1950 |
| 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 | Non-inhibitor |
| Hepatotoxicity | Negative |
Flags: ["hERG_risk", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 411.53 Da |
| TPSA | 74.7 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.21 |
| Fsp3 | 0.500 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.636 |
| SA Score | 3.05 (1=easy, 10=hard) |
| CNS MPO | 2.09 / 4.0 |
| Formula | C22H30FN7 |
| Exact Mass | 411.2547 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.7196 |
| Best Source Rank | #221 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | USIVDEQONWEXMC-UHFFFAOYSA-N |
| Filter Pass | Yes |