BBP-22520 Yellow
Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2nc3cc(F)ccc3n2C)n1
0.411
Platform Score
2D Structure
C20H21FN8 | Exact mass: 392.1873
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
88
TPSA
392
MW
2
HBD
3.9
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 | Pass (no hard fails) |
| hERG Risk | pIC50 0.9 (low risk) |
| AMES Mutagenicity | Negative |
| P-gp Substrate | No |
| CYP3A4 Inhibitor | Inhibitor |
| Hepatotoxicity | Positive |
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 392.44 Da |
| TPSA | 87.5 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 3.92 |
| Fsp3 | 0.300 |
| Rotatable Bonds | 5 |
| Rings | 5 (4 aromatic) |
| QED | 0.535 |
| SA Score | 3.04 (1=easy, 10=hard) |
| CNS MPO | 2.21 / 4.0 |
| Formula | C20H21FN8 |
| Exact Mass | 392.1873 |
Classification
| Scaffold (Murcko) | C1CC(CC2CCC(C3CC3)C2)CC(CC2CC3CCCCC3C2)C1 |
| Source Versions | v17 |
| Best Source Score | 0.6703 |
| Best Source Rank | #953 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UZCYVXKCAYBXPB-UHFFFAOYSA-N |
| Filter Pass | Yes |