BBP-21451 Yellow

CCCN=c1nc(N2CCC(c3cc(F)cc(Nc4cc(C)[nH]n4)c3)C2)c(F)c[nH]1
0.433
Platform Score
2D Structure
BBP-21451
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-6.8
Vina (kcal/mol)
#2404
Docking Rank
1
Hinge Binder
85
TPSA
413
MW
3
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.84
kcal/mol (molecular docking)
Docking Rank#2404 of 1,249
Consensus Score0.1827
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-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 Weight413.48 Da
TPSA85.0 A^2
HBD3
HBA5
SlogP3.77
Fsp30.381
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.574
SA Score3.78 (1=easy, 10=hard)
CNS MPO1.84 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)CC1CCCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)C1
Source Versionsv16
Best Source Score0.6645
Best Source Rank#645
Hinge Binder Aminopyrazole DAD
InChIKeyCZNFVNCZCBMZCI-UHFFFAOYSA-N
Filter PassYes