BBP-22285 Red
Cc1cc(Nc2cc(N3CCC(N(C)Cc4cc(F)c(F)cc4F)CC3)ncn2)n[nH]1
0.361
Platform Score
2D Structure
C21H24F3N7 | Exact mass: 431.2045
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
431
MW
2
HBD
3.8
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 | Non-inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 431.47 Da |
| TPSA | 73.0 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.77 |
| Fsp3 | 0.381 |
| Rotatable Bonds | 6 |
| Rings | 4 (3 aromatic) |
| QED | 0.579 |
| SA Score | 2.82 (1=easy, 10=hard) |
| CNS MPO | 2.19 / 4.0 |
| Formula | C21H24F3N7 |
| Exact Mass | 431.2045 |
Classification
| Scaffold (Murcko) | C1CCC(CCC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v17 |
| Best Source Score | 0.6951 |
| Best Source Rank | #672 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | XZFFENJYWNQKQU-UHFFFAOYSA-N |
| Filter Pass | Yes |