BBP-20968 Yellow

Cc1cc(Nc2nc(C3CCN(c4nc(C5CC5)ncc4F)CC3)cc(F)c2C)n[nH]1
0.506
Platform Score
2D Structure
BBP-20968
C22H25F2N7 | Exact mass: 425.214
Key Metrics
-7.2
Vina (kcal/mol)
#1231
Docking Rank
1
Hinge Binder
83
TPSA
425
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.23
kcal/mol (molecular docking)
Docking Rank#1231 of 1,249
Consensus Score0.2471
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 Weight425.49 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP4.50
Fsp30.455
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.627
SA Score3.08 (1=easy, 10=hard)
CNS MPO1.75 / 4.0
FormulaC22H25F2N7
Exact Mass425.214
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)CC3)C2)C1
Source Versionsv16,v17,v18
Best Source Score0.7381
Best Source Rank#93
Hinge Binder Aminopyrazole DAD
InChIKeyVUUQLJAIDSEFMU-UHFFFAOYSA-N
Filter PassYes