BBP-19547 Yellow

Cc1cc(Nc2ncc(F)c(N3CN(C)CC(F)(c4ccc(F)c(F)c4F)C3)n2)n[nH]1
0.492
Platform Score
2D Structure
BBP-19547
C19H18F5N7 | Exact mass: 439.1544
Key Metrics
-7.5
Vina (kcal/mol)
#544
Docking Rank
1
Hinge Binder
73
TPSA
439
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.50
kcal/mol (molecular docking)
Docking Rank#544 of 1,249
Consensus Score0.2912
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight439.39 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.38
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.480
SA Score3.84 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC19H18F5N7
Exact Mass439.1544
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6678
Best Source Rank#433
Hinge Binder Aminopyrazole DAD
InChIKeyMMKBCIRYBWFACN-UHFFFAOYSA-N
Filter PassYes