BBP-21455 Red

CCN1CCC(c2cc(Nc3cc(C)[nH]n3)nc(Nc3cc(F)cc(F)c3)n2)CC1
0.319
Platform Score
2D Structure
BBP-21455
C21H25F2N7 | Exact mass: 413.214
Key Metrics
-7.0
Vina (kcal/mol)
#1826
Docking Rank
1
Hinge Binder
82
TPSA
413
MW
3
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.04
kcal/mol (molecular docking)
Docking Rank#1826 of 1,249
Consensus Score0.2164
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight413.48 Da
TPSA81.8 A^2
HBD3
HBA6
SlogP4.47
Fsp30.381
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.553
SA Score2.75 (1=easy, 10=hard)
CNS MPO1.53 / 4.0
FormulaC21H25F2N7
Exact Mass413.214
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16
Best Source Score0.6641
Best Source Rank#649
Hinge Binder Aminopyrazole DAD
InChIKeySVVSXMZRZVVKSR-UHFFFAOYSA-N
Filter PassYes