BBP-21419 Red

Cc1cc(Nc2cc(C3CCCN(Cc4c(F)cccc4F)C3)n(C)n2)n[nH]1
0.432
Platform Score
2D Structure
BBP-21419
C20H24F2N6 | Exact mass: 386.2031
Key Metrics
-6.9
Vina (kcal/mol)
#2139
Docking Rank
1
Hinge Binder
62
TPSA
386
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.94
kcal/mol (molecular docking)
Docking Rank#2139 of 1,249
Consensus Score0.1986
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
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight386.45 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP3.85
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.699
SA Score3.27 (1=easy, 10=hard)
CNS MPO2.61 / 4.0
FormulaC20H24F2N6
Exact Mass386.2031
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6698
Best Source Rank#611
Hinge Binder Aminopyrazole DAD
InChIKeyQKSCCIIBRIFOCN-UHFFFAOYSA-N
Filter PassYes