BBP-27547 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cccc3F)nc(N3C4CNC3C4)c2C2CC2)n[nH]1
0.414
Platform Score
2D Structure
BBP-27547
C22H24F2N8 | Exact mass: 438.2092
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
438
MW
3
HBD
3.7
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- (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 Weight438.49 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP3.68
Fsp30.409
Rotatable Bonds6
Rings7 (3 aromatic)
QED0.541
SA Score4.92 (1=easy, 10=hard)
CNS MPO1.70 / 4.0
FormulaC22H24F2N8
Exact Mass438.2092
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3C4CCC3C4)C2)CC1
Source Versionsv34
Best Source Score0.7128
Best Source Rank#890
Hinge Binder Aminopyrazole DAD
InChIKeyFCJSIQLTGYCVRA-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=7,max_ring=6