BBP-21396 Yellow

Cc1cc(Nc2cc(C3CCN(c4cc(F)cc(F)c4F)CC3)n[nH]2)n[nH]1
0.521
Platform Score
2D Structure
BBP-21396
C18H19F3N6 | Exact mass: 376.1623
Key Metrics
-6.8
Vina (kcal/mol)
#2403
Docking Rank
1
Hinge Binder
73
TPSA
376
MW
3
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2403 of 1,249
Consensus Score0.1827
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight376.39 Da
TPSA72.6 A^2
HBD3
HBA4
SlogP3.99
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.602
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC18H19F3N6
Exact Mass376.1623
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6737
Best Source Rank#584
Hinge Binder Aminopyrazole DAD
InChIKeyPZUQHVMBAHXOAX-UHFFFAOYSA-N
Filter PassYes