BBP-20904 Yellow

Cc1cc(Nc2cc(C3CCNC3)nc(N(C)c3c(F)cc(F)cc3F)n2)n[nH]1
0.437
Platform Score
2D Structure
BBP-20904
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-7.2
Vina (kcal/mol)
#1239
Docking Rank
1
Hinge Binder
82
TPSA
403
MW
3
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
Docking Rank#1239 of 1,249
Consensus Score0.2468
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight403.41 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP3.51
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.605
SA Score3.58 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv16,v18
Best Source Score0.7609
Best Source Rank#20
Hinge Binder Aminopyrazole DAD
InChIKeyOAQHLEITVZHBPY-UHFFFAOYSA-N
Filter PassYes