BBP-21497 Yellow

CC(=O)c1cnc(N2CCCC(c3cc(Nc4cc(C)[nH]n4)ccn3)C2)c(F)c1
0.424
Platform Score
2D Structure
BBP-21497
C21H23FN6O | Exact mass: 394.1917
Key Metrics
-6.9
Vina (kcal/mol)
#2278
Docking Rank
1
Hinge Binder
87
TPSA
394
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
Docking Rank#2278 of 1,249
Consensus Score0.1912
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight394.45 Da
TPSA86.8 A^2
HBD2
HBA6
SlogP3.98
Fsp30.333
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.637
SA Score3.27 (1=easy, 10=hard)
CNS MPO2.18 / 4.0
FormulaC21H23FN6O
Exact Mass394.1917
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.6558
Best Source Rank#697
Hinge Binder Aminopyrazole DAD
InChIKeyCHURZNVMSYEMAI-UHFFFAOYSA-N
Filter PassYes