BBP-19784 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4cc(N5CCCC5)nc(C)c4C3)n2)n[nH]1
0.507
Platform Score
2D Structure
BBP-19784
C21H25FN8 | Exact mass: 408.2186
Key Metrics
-7.2
Vina (kcal/mol)
#1228
Docking Rank
1
Hinge Binder
86
TPSA
408
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
Docking Rank#1228 of 1,249
Consensus Score0.2473
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight408.49 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.26
Fsp30.429
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.685
SA Score2.97 (1=easy, 10=hard)
CNS MPO2.45 / 4.0
FormulaC21H25FN8
Exact Mass408.2186
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CCCC5)CCC4C3)C2)C1
Source Versionsv14
Best Source Score0.6425
Best Source Rank#700
Hinge Binder Aminopyrazole DAD
InChIKeyILILCUJWEBUDIQ-UHFFFAOYSA-N
Filter PassYes