BBP-21219 Yellow
Cc1cc(N(C)c2ccc(F)cc2F)nc(N(C)c2cc(C3CC3)[nH]n2)n1
0.522
Platform Score
2D Structure
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
-7.0
Vina (kcal/mol)
#2012
Docking Rank
1
Hinge Binder
61
TPSA
370
MW
1
HBD
4.2
SlogP
Display Controls
PLK4 Docking Result
-6.98
kcal/mol (molecular docking)
| Docking Rank | #2012 of 1,249 |
| Consensus Score | 0.2054 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 370.41 Da |
| TPSA | 60.9 A^2 |
| HBD | 1 |
| HBA | 5 |
| SlogP | 4.20 |
| Fsp3 | 0.316 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.729 |
| SA Score | 3.08 (1=easy, 10=hard) |
| CNS MPO | 2.90 / 4.0 |
| Formula | C19H20F2N6 |
| Exact Mass | 370.1718 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1 |
| Source Versions | v16 |
| Best Source Score | 0.6973 |
| Best Source Rank | #389 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | AZSJOCVFWWWGGN-UHFFFAOYSA-N |
| Filter Pass | Yes |