BBP-21094 Red

Cc1cc(C)c(F)c(CN2CCC(c3cc(Nc4cc(C)[nH]n4)ccn3)CC2)n1
0.403
Platform Score
2D Structure
BBP-21094
C22H27FN6 | Exact mass: 394.2281
Key Metrics
-6.9
Vina (kcal/mol)
#2142
Docking Rank
1
Hinge Binder
70
TPSA
394
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-6.93
kcal/mol (molecular docking)
Docking Rank#2142 of 1,249
Consensus Score0.1984
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 Weight394.50 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.39
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.672
SA Score2.89 (1=easy, 10=hard)
CNS MPO2.19 / 4.0
FormulaC22H27FN6
Exact Mass394.2281
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7172
Best Source Rank#240
Hinge Binder Aminopyrazole DAD
InChIKeyALRJHNZNLQQTSW-UHFFFAOYSA-N
Filter PassYes