BBP-22888 Red
CCN1CCC(c2cc(F)c(N(C)c3cc(C)nc(N(C)c4cc(C)[nH]n4)n3)c(F)c2)C1
0.363
Platform Score
2D Structure
C23H29F2N7 | Exact mass: 441.2453
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
64
TPSA
442
MW
1
HBD
4.4
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 | 441.53 Da |
| TPSA | 64.2 A^2 |
| HBD | 1 |
| HBA | 6 |
| SlogP | 4.44 |
| Fsp3 | 0.435 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.610 |
| SA Score | 3.73 (1=easy, 10=hard) |
| CNS MPO | 2.23 / 4.0 |
| Formula | C23H29F2N7 |
| Exact Mass | 441.2453 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1 |
| Source Versions | v18 |
| Best Source Score | 0.7352 |
| Best Source Rank | #451 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | GJRLKTDEYCSJTO-UHFFFAOYSA-N |
| Filter Pass | Yes |