BBP-20425 Yellow
Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cccnc3F)CC2)n1
0.485
Platform Score
2D Structure
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-6.9
Vina (kcal/mol)
#2183
Docking Rank
1
Hinge Binder
83
TPSA
381
MW
2
HBD
3.5
SlogP
Display Controls
PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
| Docking Rank | #2183 of 1,249 |
| Consensus Score | 0.1966 |
| 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 | Non-inhibitor |
| Hepatotoxicity | Negative |
CNS Drug-Likeness
Physicochemical Properties
| Molecular Weight | 381.46 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 3.47 |
| Fsp3 | 0.400 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.659 |
| SA Score | 2.78 (1=easy, 10=hard) |
| CNS MPO | 2.58 / 4.0 |
| Formula | C20H24FN7 |
| Exact Mass | 381.2077 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1 |
| Source Versions | v15 |
| Best Source Score | 0.6697 |
| Best Source Rank | #509 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NTRWXRZKCDUCRV-UHFFFAOYSA-N |
| Filter Pass | Yes |