BBP-19928 Yellow

Cc1cc(Nc2cc(C3CCOC3)n(Cc3ccc(F)cc3F)n2)n[nH]1
0.538
Platform Score
2D Structure
BBP-19928
C18H19F2N5O | Exact mass: 359.1558
Key Metrics
-7.0
Vina (kcal/mol)
#2081
Docking Rank
1
Hinge Binder
68
TPSA
359
MW
2
HBD
3.5
SlogP
Display Controls
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PLK4 Docking Result
-6.95
kcal/mol (molecular docking)
Docking Rank#2081 of 1,249
Consensus Score0.2013
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight359.38 Da
TPSA67.8 A^2
HBD2
HBA5
SlogP3.49
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.732
SA Score3.34 (1=easy, 10=hard)
CNS MPO2.91 / 4.0
FormulaC18H19F2N5O
Exact Mass359.1558
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC2C2CCCC2)CC1
Source Versionsv14
Best Source Score0.6298
Best Source Rank#862
Hinge Binder Aminopyrazole DAD
InChIKeyRGWWLVZDTZWCJT-UHFFFAOYSA-N
Filter PassYes