BBP-15518 Yellow

CN(c1nc(Nc2cc[nH]n2)c(C2CC2)c(-c2cn(C)cn2)n1)c1cc(F)ccc1F
0.437
Platform Score
2D Structure
BBP-15518
C21H20F2N8 | Exact mass: 422.1779
Key Metrics
-7.4
Vina (kcal/mol)
#803
Docking Rank
1
Hinge Binder
88
TPSA
422
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.38
kcal/mol (molecular docking)
Docking Rank#803 of 1,249
Consensus Score0.2716
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 Weight422.44 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP4.27
Fsp30.238
Rotatable Bonds6
Rings5 (4 aromatic)
QED0.483
SA Score3.50 (1=easy, 10=hard)
CNS MPO1.83 / 4.0
FormulaC21H20F2N8
Exact Mass422.1779
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCC3)C2)CC1
Source Versionsv9
Best Source Score0.6603
Best Source Rank#225
Hinge Binder Aminopyrazole DAD
InChIKeyVKIZGDPMPBRAKV-UHFFFAOYSA-N
Filter PassYes