BBP-19661 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4c(csc4C(F)(F)F)C3)n2)n[nH]1
0.489
Platform Score
2D Structure
BBP-19661
C16H14F4N6S | Exact mass: 398.0937
Key Metrics
-6.7
Vina (kcal/mol)
#2661
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.73
kcal/mol (molecular docking)
Docking Rank#2661 of 1,249
Consensus Score0.1649
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 Weight398.39 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.03
Fsp30.312
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.652
SA Score3.23 (1=easy, 10=hard)
CNS MPO2.34 / 4.0
FormulaC16H14F4N6S
Exact Mass398.0937
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6557
Best Source Rank#561
Hinge Binder Aminopyrazole DAD
InChIKeyBZLGUEQPASMDPV-UHFFFAOYSA-N
Filter PassYes