BBP-22026 Yellow

Cc1cc(Nc2cc(C3CCN(c4c(F)cnc(N(C)C)c4F)C3)cc(F)c2F)n[nH]1
0.500
Platform Score
2D Structure
BBP-22026
C21H22F4N6 | Exact mass: 434.1842
Key Metrics
-7.1
Vina (kcal/mol)
#1564
Docking Rank
1
Hinge Binder
60
TPSA
434
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.13
kcal/mol (molecular docking)
Docking Rank#1564 of 1,249
Consensus Score0.2306
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 Weight434.44 Da
TPSA60.1 A^2
HBD2
HBA5
SlogP4.47
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.581
SA Score3.56 (1=easy, 10=hard)
CNS MPO1.98 / 4.0
FormulaC21H22F4N6
Exact Mass434.1842
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7263
Best Source Rank#345
Hinge Binder Aminopyrazole DAD
InChIKeyXXQMMOKNFKAFBH-UHFFFAOYSA-N
Filter PassYes