BBP-21340 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2COc3c(F)cc(F)cc3C2)n1
0.528
Platform Score
2D Structure
BBP-21340
C19H18F2N4O | Exact mass: 356.1449
Key Metrics
-7.2
Vina (kcal/mol)
#1472
Docking Rank
1
Hinge Binder
63
TPSA
356
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1472 of 1,249
Consensus Score0.2357
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight356.38 Da
TPSA62.8 A^2
HBD2
HBA4
SlogP4.16
Fsp30.263
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.740
SA Score3.43 (1=easy, 10=hard)
CNS MPO2.63 / 4.0
FormulaC19H18F2N4O
Exact Mass356.1449
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv16
Best Source Score0.6798
Best Source Rank#523
Hinge Binder Aminopyrazole DAD
InChIKeyZKBLQBNIEBAXFJ-UHFFFAOYSA-N
Filter PassYes