BBP-02562 Yellow

Cc1[nH]nc(Nc2nc(N(C)c3c(F)cc(F)cc3F)nc(-c3cn(C)cn3)c2F)c1C
0.403
Platform Score
2D Structure
BBP-02562
C20H18F4N8 | Exact mass: 446.1591
Key Metrics
-7.0
Vina (kcal/mol)
#2047
Docking Rank
1
Hinge Binder
88
TPSA
446
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.96
kcal/mol (molecular docking)
Docking Rank#2047 of 1,249
Consensus Score0.2030
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
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight446.41 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.29
Fsp30.200
Rotatable Bonds5
Rings4 (4 aromatic)
QED0.445
SA Score3.43 (1=easy, 10=hard)
CNS MPO1.65 / 4.0
FormulaC20H18F4N8
Exact Mass446.1591
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv15
Best Source Score0.8013
Best Source Rank#743
Hinge Binder Aminopyrazole DAD
InChIKeyPKORVWLRILRYCI-UHFFFAOYSA-N
Filter PassYes