BBP-21389 Green

Cc1cc(Nc2cc(C3CCN(c4cc(F)ccc4F)C3)ncn2)n[nH]1
0.539
Platform Score
2D Structure
BBP-21389
C18H18F2N6 | Exact mass: 356.1561
Key Metrics
-7.6
Vina (kcal/mol)
#396
Docking Rank
1
Hinge Binder
70
TPSA
356
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.59
kcal/mol (molecular docking)
Docking Rank#396 of 1,249
Consensus Score0.3048
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight356.38 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.52
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.749
SA Score3.15 (1=easy, 10=hard)
CNS MPO2.87 / 4.0
FormulaC18H18F2N6
Exact Mass356.1561
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6745
Best Source Rank#576
Hinge Binder Aminopyrazole DAD
InChIKeySCDOZDHYSIKQJE-UHFFFAOYSA-N
Filter PassYes