BBP-27231 Yellow

Cc1cc(Nc2nc(N(C)c3ncc(N4CC5CC54)cc3F)ncc2C2CC2)n[nH]1
0.426
Platform Score
2D Structure
BBP-27231
C21H23FN8 | Exact mass: 406.203
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
406
MW
2
HBD
3.6
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight406.47 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.64
Fsp30.429
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.646
SA Score4.08 (1=easy, 10=hard)
CNS MPO2.27 / 4.0
FormulaC21H23FN8
Exact Mass406.203
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC5CC54)CC3)CCC2C2CC2)C1
Source Versionsv34
Best Source Score0.7371
Best Source Rank#545
Hinge Binder Aminopyrazole DAD
InChIKeyHZTAMTKUUHKWFQ-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6