BBP-26834 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cccc3F)nc(N3C4CC43)c2C2CC2)n[nH]1
0.528
Platform Score
2D Structure
BBP-26834
C21H21F2N7 | Exact mass: 409.1827
Key Metrics
-7.1
Vina (kcal/mol)
#1617
Docking Rank
1
Hinge Binder
73
TPSA
409
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1617 of 1,249
Consensus Score0.2278
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 Weight409.44 Da
TPSA72.7 A^2
HBD2
HBA6
SlogP4.14
Fsp30.381
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.597
SA Score4.02 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H21F2N7
Exact Mass409.1827
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3C4CC43)C2)CC1
Source Versionsv34
Best Source Score0.7871
Best Source Rank#57
Hinge Binder Aminopyrazole DAD
InChIKeyLATRWFMWCSFMDJ-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6