BBP-22569 Yellow

Cc1cc(Nc2cc(C3CCN(C)C3)nc(N(C)c3c(F)cc(F)cc3F)n2)n[nH]1
0.536
Platform Score
2D Structure
BBP-22569
C20H22F3N7 | Exact mass: 417.1889
Key Metrics
-7.4
Vina (kcal/mol)
#835
Docking Rank
1
Hinge Binder
73
TPSA
417
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.37
kcal/mol (molecular docking)
Docking Rank#835 of 1,249
Consensus Score0.2690
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 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight417.44 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.86
Fsp30.350
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.657
SA Score3.54 (1=easy, 10=hard)
CNS MPO2.25 / 4.0
FormulaC20H22F3N7
Exact Mass417.1889
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCC3)C2)CC1
Source Versionsv18
Best Source Score0.8019
Best Source Rank#7
Hinge Binder Aminopyrazole DAD
InChIKeyYOCTVRJYKMWXBX-UHFFFAOYSA-N
Filter PassYes