BBP-20182 Red

COc1nccc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)cc(C)n3)CC2)c1F
0.386
Platform Score
2D Structure
BBP-20182
C22H27FN6O | Exact mass: 410.223
Key Metrics
-6.5
Vina (kcal/mol)
#2984
Docking Rank
1
Hinge Binder
79
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-6.48
kcal/mol (molecular docking)
Docking Rank#2984 of 1,249
Consensus Score0.1237
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 Weight410.50 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.09
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.637
SA Score2.91 (1=easy, 10=hard)
CNS MPO2.11 / 4.0
FormulaC22H27FN6O
Exact Mass410.223
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.7026
Best Source Rank#209
Hinge Binder Aminopyrazole DAD
InChIKeyATGOUZYHKWGNJB-UHFFFAOYSA-N
Filter PassYes