BBP-21397 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3ncc(F)c(N4CCCC4)n3)CC2)n1
0.493
Platform Score
2D Structure
C23H29FN8 | Exact mass: 436.2499
Key Metrics
-7.3
Vina (kcal/mol)
#937
Docking Rank
1
Hinge Binder
86
TPSA
437
MW
2
HBD
4.1
SlogP
Display Controls
PLK4 Docking Result
-7.33
kcal/mol (molecular docking)
| Docking Rank | #937 of 1,249 |
| Consensus Score | 0.2625 |
| 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 | 436.54 Da |
| TPSA | 85.9 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.08 |
| Fsp3 | 0.478 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.623 |
| SA Score | 2.89 (1=easy, 10=hard) |
| CNS MPO | 1.84 / 4.0 |
| Formula | C23H29FN8 |
| Exact Mass | 436.2499 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CCCC5)C4)CC3)C2)C1 |
| Source Versions | v16,v17 |
| Best Source Score | 0.6733 |
| Best Source Rank | #585 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | YSVCFRDULGWUJY-UHFFFAOYSA-N |
| Filter Pass | Yes |