BBP-21147 Red

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cc(F)cn3C)CC2)n1
0.441
Platform Score
2D Structure
BBP-21147
C21H27FN6 | Exact mass: 382.2281
Key Metrics
-7.4
Vina (kcal/mol)
#747
Docking Rank
1
Hinge Binder
62
TPSA
382
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.41
kcal/mol (molecular docking)
Docking Rank#747 of 1,249
Consensus Score0.2755
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 Weight382.49 Da
TPSA61.8 A^2
HBD2
HBA5
SlogP4.02
Fsp30.429
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.700
SA Score3.01 (1=easy, 10=hard)
CNS MPO2.56 / 4.0
FormulaC21H27FN6
Exact Mass382.2281
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.7094
Best Source Rank#305
Hinge Binder Aminopyrazole DAD
InChIKeyKPAJINBEYKDHOJ-UHFFFAOYSA-N
Filter PassYes