BBP-21649 Red

Cc1cc(Nc2nc(C3CCN(Cc4cccc(N5CCOCC5)n4)CC3)cc(F)c2C)n[nH]1
0.402
Platform Score
2D Structure
BBP-21649
C25H32FN7O | Exact mass: 465.2652
Key Metrics
-7.7
Vina (kcal/mol)
#216
Docking Rank
1
Hinge Binder
82
TPSA
466
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-7.75
kcal/mol (molecular docking)
Docking Rank#216 of 1,249
Consensus Score0.3314
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 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight465.58 Da
TPSA82.2 A^2
HBD2
HBA7
SlogP3.92
Fsp30.480
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.571
SA Score2.93 (1=easy, 10=hard)
CNS MPO1.76 / 4.0
FormulaC25H32FN7O
Exact Mass465.2652
Classification
Scaffold (Murcko)C1CCC(C2CCCC(CC3CCC(C4CCCC(CC5CCCC5)C4)CC3)C2)CC1
Source Versionsv16
Best Source Score0.6271
Best Source Rank#857
Hinge Binder Aminopyrazole DAD
InChIKeyLBCSYZYKJOYITJ-UHFFFAOYSA-N
Filter PassYes