BBP-19669 Red

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CN(Cc3ccc(F)cc3F)CCC2(F)F)n1
0.377
Platform Score
2D Structure
BBP-19669
C21H22F4N6 | Exact mass: 434.1842
Key Metrics
-7.2
Vina (kcal/mol)
#1436
Docking Rank
1
Hinge Binder
70
TPSA
434
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1436 of 1,249
Consensus Score0.2373
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight434.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.46
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.581
SA Score3.55 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC21H22F4N6
Exact Mass434.1842
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6552
Best Source Rank#569
Hinge Binder Aminopyrazole DAD
InChIKeyLBHMBHMXLBDCNU-UHFFFAOYSA-N
Filter PassYes