BBP-20280 Red

Cc1nc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3ccncc3F)CC2)n1
0.353
Platform Score
2D Structure
BBP-20280
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-6.5
Vina (kcal/mol)
#2969
Docking Rank
1
Hinge Binder
83
TPSA
381
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.50
kcal/mol (molecular docking)
Docking Rank#2969 of 1,249
Consensus Score0.1275
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
HepatotoxicityNegative
Flags: ["hERG_risk", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight381.46 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.47
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.704
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.58 / 4.0
FormulaC20H24FN7
Exact Mass381.2077
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6879
Best Source Rank#341
Hinge Binder Aminopyrazole DAD
InChIKeyKJPICFSVIHHWDX-UHFFFAOYSA-N
Filter PassYes