BBP-20452 Yellow

Cc1cc(Nc2nc(C3CCN(Cc4cccnn4)CC3)cc(F)c2C)n[nH]1
0.493
Platform Score
2D Structure
BBP-20452
C20H24FN7 | Exact mass: 381.2077
Key Metrics
-7.5
Vina (kcal/mol)
#548
Docking Rank
1
Hinge Binder
83
TPSA
381
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.50
kcal/mol (molecular docking)
Docking Rank#548 of 1,249
Consensus Score0.2909
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["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 Score2.96 (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,v17
Best Source Score0.6661
Best Source Rank#539
Hinge Binder Aminopyrazole DAD
InChIKeyMUUOHBIWJMHUTF-UHFFFAOYSA-N
Filter PassYes