BBP-21523 Yellow
Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(c3nnc(C(F)(F)F)s3)C2)n1
0.441
Platform Score
2D Structure
C18H20F3N7S | Exact mass: 423.1453
Key Metrics
-7.0
Vina (kcal/mol)
#2083
Docking Rank
1
Hinge Binder
83
TPSA
423
MW
2
HBD
4.4
SlogP
Display Controls
PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
| Docking Rank | #2083 of 1,249 |
| Consensus Score | 0.2012 |
| 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 0.7 (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 | 423.47 Da |
| TPSA | 82.6 A^2 |
| HBD | 2 |
| HBA | 7 |
| SlogP | 4.42 |
| Fsp3 | 0.444 |
| Rotatable Bonds | 4 |
| Rings | 4 (3 aromatic) |
| QED | 0.646 |
| SA Score | 3.49 (1=easy, 10=hard) |
| CNS MPO | 1.80 / 4.0 |
| Formula | C18H20F3N7S |
| Exact Mass | 423.1453 |
Classification
| Scaffold (Murcko) | C1CCC(CC2CCCC(C3CCCC(C4CCCC4)C3)C2)C1 |
| Source Versions | v16 |
| Best Source Score | 0.6512 |
| Best Source Rank | #726 |
| Hinge Binder | Aminopyrazole DAD |
| InChIKey | UZRHMRCWCZQQIZ-UHFFFAOYSA-N |
| Filter Pass | Yes |