BBP-27249 Red

Cc1cc(Nc2nc(N(C)c3cc(F)c(N4NCC45CC5)cc3F)ncc2C2CC2)n[nH]1
0.326
Platform Score
2D Structure
BBP-27249
C22H24F2N8 | Exact mass: 438.2092
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
85
TPSA
438
MW
3
HBD
4.0
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 Fail
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityPositive
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["AMES_positive", "hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight438.49 Da
TPSA85.0 A^2
HBD3
HBA7
SlogP4.03
Fsp30.409
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.536
SA Score4.05 (1=easy, 10=hard)
CNS MPO1.53 / 4.0
FormulaC22H24F2N8
Exact Mass438.2092
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CCC45CC5)CC3)CCC2C2CC2)C1
Source Versionsv34
Best Source Score0.7351
Best Source Rank#566
Hinge Binder Aminopyrazole DAD
InChIKeyRQPXFOJTXNKEDA-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6