BBP-25689 Yellow
Cc1cc(Nc2nc(N3C4CC5C4CC(F)C53)nc(-c3ncc(F)cc3F)c2C2CC2)n[nH]1
0.425
Platform Score
2D Structure
C23H22F3N7 | Exact mass: 453.1889
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
453
MW
2
HBD
4.4
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- (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 | 453.47 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 6 |
| SlogP | 4.40 |
| Fsp3 | 0.478 |
| Rotatable Bonds | 5 |
| Rings | 7 (3 aromatic) |
| QED | 0.596 |
| SA Score | 5.76 (1=easy, 10=hard) |
| CNS MPO | 1.60 / 4.0 |
| Formula | C23H22F3N7 |
| Exact Mass | 453.1889 |
Classification
| Scaffold (Murcko) | C1CCC(C2CC(C3C4CCC5C4CC53)CC(CC3CCCC3)C2C2CC2)CC1 |
| Source Versions | v32 |
| Best Source Score | 0.7156 |
| Best Source Rank | #726 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | NTKMODNLCGROQI-UHFFFAOYSA-N |
| Filter Pass | Yes |
| Filter Notes | sa_score=5.8; rings=7,max_ring=6 |