BBP-20892 Yellow
Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2c(F)cc(F)cc2F)n1
0.508
Platform Score
2D Structure
C18H17F3N6 | Exact mass: 374.1467
Key Metrics
-7.2
Vina (kcal/mol)
#1511
Docking Rank
1
Hinge Binder
70
TPSA
374
MW
2
HBD
4.3
SlogP
Display Controls
PLK4 Docking Result
-7.15
kcal/mol (molecular docking)
| Docking Rank | #1511 of 1,249 |
| Consensus Score | 0.2335 |
| Receptor | PLK4 (PDB: 4YUR) |
| Selective | No |
Selectivity Profile
ADMET Profile
| BBB (BOILED-Egg) | BBB+ (penetrant) |
| ADMET Status | Pass (no hard fails) |
| hERG Risk | pIC50 0.7 (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 | 374.37 Da |
| TPSA | 69.7 A^2 |
| HBD | 2 |
| HBA | 5 |
| SlogP | 4.31 |
| Fsp3 | 0.278 |
| Rotatable Bonds | 5 |
| Rings | 4 (3 aromatic) |
| QED | 0.696 |
| SA Score | 2.96 (1=easy, 10=hard) |
| CNS MPO | 2.37 / 4.0 |
| Formula | C18H17F3N6 |
| Exact Mass | 374.1467 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1 |
| Source Versions | v16,v17,v18,v31,v32,v34,v35,v36 |
| Best Source Score | 0.7828 |
| Best Source Rank | #8 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | PVHIGBQCYFRTFX-UHFFFAOYSA-N |
| Filter Pass | Yes |