BBP-15752 Red

Cc1cc(Nc2nc(N(C)c3ccc(F)c(F)c3)nc(N(C)CCNCCF)c2C2CC2)n[nH]1
0.237
Platform Score
2D Structure
BBP-15752
C23H29F3N8 | Exact mass: 474.2467
Key Metrics
-6.8
Vina (kcal/mol)
#2590
Docking Rank
1
Hinge Binder
85
TPSA
475
MW
3
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
Docking Rank#2590 of 1,249
Consensus Score0.1705
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight474.54 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP4.17
Fsp30.435
Rotatable Bonds11
Rings4 (3 aromatic)
QED0.360
SA Score3.31 (1=easy, 10=hard)
CNS MPO1.20 / 4.0
FormulaC23H29F3N8
Exact Mass474.2467
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv9
Best Source Score0.5392
Best Source Rank#464
Hinge Binder Aminopyrazole DAD
InChIKeyYXBBXLAOSIWMDB-UHFFFAOYSA-N
Filter PassYes