BBP-26102 Yellow

Cc1cc(Nc2ncnc(N(C)c3c(F)cc(F)cc3F)c2C2CC2)n[nH]1
0.506
Platform Score
2D Structure
BBP-26102
C18H17F3N6 | Exact mass: 374.1467
Key Metrics
-6.9
Vina (kcal/mol)
#2357
Docking Rank
1
Hinge Binder
70
TPSA
374
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.86
kcal/mol (molecular docking)
Docking Rank#2357 of 1,249
Consensus Score0.1863
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight374.37 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.31
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.696
SA Score3.05 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC18H17F3N6
Exact Mass374.1467
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv33,v35,v36
Best Source Score0.7681
Best Source Rank#221
Hinge Binder Aminopyrazole DAD
InChIKeyZVRLWVGBKNDRAL-UHFFFAOYSA-N
Filter PassYes