BBP-19668 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2ccc(F)s2)n1
0.487
Platform Score
2D Structure
BBP-19668
C17H19FN6S | Exact mass: 358.1376
Key Metrics
-6.5
Vina (kcal/mol)
#2965
Docking Rank
1
Hinge Binder
70
TPSA
358
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.51
kcal/mol (molecular docking)
Docking Rank#2965 of 1,249
Consensus Score0.1288
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 Weight358.45 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP3.97
Fsp30.353
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.698
SA Score3.04 (1=easy, 10=hard)
CNS MPO2.65 / 4.0
FormulaC17H19FN6S
Exact Mass358.1376
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)C1
Source Versionsv14
Best Source Score0.6552
Best Source Rank#568
Hinge Binder Aminopyrazole DAD
InChIKeyBFRZXAMBBAYTSR-UHFFFAOYSA-N
Filter PassYes