BBP-20476 Yellow

Cc1cc(N2CCN(c3cc(F)c(C)c(Nc4cc(C)[nH]n4)c3)CC2)cc(C)n1
0.535
Platform Score
2D Structure
BBP-20476
C22H27FN6 | Exact mass: 394.2281
Key Metrics
-7.4
Vina (kcal/mol)
#671
Docking Rank
1
Hinge Binder
60
TPSA
394
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-7.44
kcal/mol (molecular docking)
Docking Rank#671 of 1,249
Consensus Score0.2814
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight394.50 Da
TPSA60.1 A^2
HBD2
HBA5
SlogP4.25
Fsp30.364
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.693
SA Score2.67 (1=easy, 10=hard)
CNS MPO2.38 / 4.0
FormulaC22H27FN6
Exact Mass394.2281
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6620
Best Source Rank#565
Hinge Binder Aminopyrazole DAD
InChIKeyJAVYOZKBJNCAKO-UHFFFAOYSA-N
Filter PassYes