BBP-21216 Yellow

Cc1cc(Nc2cc(F)cc(C3CCN(c4ncc(F)c(N5CCCC5)n4)C3)c2)n[nH]1
0.547
Platform Score
2D Structure
BBP-21216
C22H25F2N7 | Exact mass: 425.214
Key Metrics
-7.4
Vina (kcal/mol)
#783
Docking Rank
1
Hinge Binder
73
TPSA
425
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.39
kcal/mol (molecular docking)
Docking Rank#783 of 1,249
Consensus Score0.2726
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 Weight425.49 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.12
Fsp30.409
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.641
SA Score3.22 (1=easy, 10=hard)
CNS MPO2.06 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CCCC5)C4)C3)C2)C1
Source Versionsv16
Best Source Score0.6980
Best Source Rank#385
Hinge Binder Aminopyrazole DAD
InChIKeyAJADQZWOSSTEEZ-UHFFFAOYSA-N
Filter PassYes