BBP-20739 Red

Cc1cc(Nc2ncc(F)c(N3CCN(Cc4ccc5ccccc5c4)C(C)C3)n2)n[nH]1
0.427
Platform Score
2D Structure
BBP-20739
C24H26FN7 | Exact mass: 431.2234
Key Metrics
-8.1
Vina (kcal/mol)
#64
Docking Rank
1
Hinge Binder
73
TPSA
432
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-8.06
kcal/mol (molecular docking)
Docking Rank#64 of 1,249
Consensus Score0.3826
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 Weight431.52 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.25
Fsp30.292
Rotatable Bonds5
Rings5 (4 aromatic)
QED0.492
SA Score3.07 (1=easy, 10=hard)
CNS MPO1.95 / 4.0
FormulaC24H26FN7
Exact Mass431.2234
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCC5CCCCC5C4)CC3)C2)C1
Source Versionsv15
Best Source Score0.6049
Best Source Rank#848
Hinge Binder Aminopyrazole DAD
InChIKeyALAMCWDVRUHZEL-UHFFFAOYSA-N
Filter PassYes