BBP-23331 Yellow
Cc1cc(Nc2cc(C3CCCO3)nc(N(C)C(=O)c3cc(F)ccc3F)c2)n[nH]1
0.409
Platform Score
2D Structure
C21H21F2N5O2 | Exact mass: 413.1663
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
413
MW
2
HBD
4.3
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 0.8 (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 | 413.43 Da |
| TPSA | 83.1 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.26 |
| Fsp3 | 0.286 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.653 |
| SA Score | 3.45 (1=easy, 10=hard) |
| CNS MPO | 1.95 / 4.0 |
| Formula | C21H21F2N5O2 |
| Exact Mass | 413.1663 |
Classification
| Scaffold (Murcko) | CC(CC1CC(CC2CCCC2)CC(C2CCCC2)C1)C1CCCCC1 |
| Source Versions | v18 |
| Best Source Score | 0.6686 |
| Best Source Rank | #968 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | OZUJVYLQIGNFQS-UHFFFAOYSA-N |
| Filter Pass | Yes |