BBP-26289 Green
Cc1cc(N=c2nc(N(C)c3c(F)cc(C4CC4)cc3F)nc(N3CCCC3)n2C)n[nH]1
0.491
Platform Score
2D Structure
C22H26F2N8 | Exact mass: 440.2248
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
78
TPSA
440
MW
1
HBD
3.6
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+ (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 | 440.50 Da |
| TPSA | 78.2 A^2 |
| HBD | 1 |
| HBA | 7 |
| SlogP | 3.60 |
| Fsp3 | 0.455 |
| Rotatable Bonds | 5 |
| Rings | 5 (3 aromatic) |
| QED | 0.656 |
| SA Score | 3.53 (1=easy, 10=hard) |
| CNS MPO | 2.48 / 4.0 |
| Formula | C22H26F2N8 |
| Exact Mass | 440.2248 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC(C3CCCC3)C2)C1 |
| Source Versions | v33 |
| Best Source Score | 0.7473 |
| Best Source Rank | #438 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | BWZKHCSQFJQQJR-UHFFFAOYSA-N |
| Filter Pass | Yes |