BBP-02644 Yellow

Cc1cc(Nc2ncc(F)c(N(C)c3c(F)cc(C4CC4)cc3F)n2)n[nH]1
0.497
Platform Score
2D Structure
BBP-02644
C18H17F3N6 | Exact mass: 374.1467
Key Metrics
-7.0
Vina (kcal/mol)
#1987
Docking Rank
1
Hinge Binder
70
TPSA
374
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.99
kcal/mol (molecular docking)
Docking Rank#1987 of 1,249
Consensus Score0.2071
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 Score3.00 (1=easy, 10=hard)
CNS MPO2.37 / 4.0
FormulaC18H17F3N6
Exact Mass374.1467
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv15,v36
Best Source Score0.7946
Best Source Rank#825
Hinge Binder Aminopyrazole DAD
InChIKeyFTOSRYJBJFNASS-UHFFFAOYSA-N
Filter PassYes