BBP-27019 LEAD Green

Cc1cc(Nc2nc(N(C)c3c(F)cc(N4CCN5CCC4C5)cc3F)ncc2C2CC2)n[nH]1
0.498
Platform Score
2D Structure
BBP-27019
C24H28F2N8 | Exact mass: 466.2405
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
467
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight466.54 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.07
Fsp30.458
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.567
SA Score4.68 (1=easy, 10=hard)
CNS MPO1.75 / 4.0
FormulaC24H28F2N8
Exact Mass466.2405
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCC5CCC4C5)CC3)CCC2C2CC2)C1
Source Versionsv34
Best Source Score0.7607
Best Source Rank#292
Hinge Binder Aminopyrazole DAD
InChIKeySSRSKHAENQFNJL-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6