BBP-21486 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(CCOc3ccccc3F)C2)n1
0.438
Platform Score
2D Structure
BBP-21486
C22H26FN5O | Exact mass: 395.2121
Key Metrics
-6.5
Vina (kcal/mol)
#2971
Docking Rank
1
Hinge Binder
66
TPSA
395
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.50
kcal/mol (molecular docking)
Docking Rank#2971 of 1,249
Consensus Score0.1268
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight395.48 Da
TPSA66.1 A^2
HBD2
HBA5
SlogP4.17
Fsp30.364
Rotatable Bonds7
Rings4 (3 aromatic)
QED0.628
SA Score3.06 (1=easy, 10=hard)
CNS MPO2.33 / 4.0
FormulaC22H26FN5O
Exact Mass395.2121
Classification
Scaffold (Murcko)C1CCC(CCCC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6581
Best Source Rank#684
Hinge Binder Aminopyrazole DAD
InChIKeySQVLTVYNYZJXEC-UHFFFAOYSA-N
Filter PassYes