BBP-21178 Yellow

CCn1cc(CN2CCC(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)n3)CC2)cn1
0.518
Platform Score
2D Structure
BBP-21178
C21H28FN7 | Exact mass: 397.239
Key Metrics
-6.5
Vina (kcal/mol)
#2928
Docking Rank
1
Hinge Binder
75
TPSA
398
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.54
kcal/mol (molecular docking)
Docking Rank#2928 of 1,249
Consensus Score0.1342
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
HepatotoxicityNegative
Flags: ["P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.50 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.90
Fsp30.476
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.660
SA Score2.92 (1=easy, 10=hard)
CNS MPO2.35 / 4.0
FormulaC21H28FN7
Exact Mass397.239
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.7034
Best Source Rank#341
Hinge Binder Aminopyrazole DAD
InChIKeyZVTXCHUBEKPPJP-UHFFFAOYSA-N
Filter PassYes