BBP-21086 Red

CCN(c1nc(Nc2cc(C)[nH]n2)cc(C2CCCN(C)C2)n1)c1cc(F)ccc1F
0.404
Platform Score
2D Structure
BBP-21086
C22H27F2N7 | Exact mass: 427.2296
Key Metrics
-7.5
Vina (kcal/mol)
#643
Docking Rank
1
Hinge Binder
73
TPSA
428
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.45
kcal/mol (molecular docking)
Docking Rank#643 of 1,249
Consensus Score0.2831
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
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight427.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.50
Fsp30.409
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.604
SA Score3.46 (1=easy, 10=hard)
CNS MPO1.86 / 4.0
FormulaC22H27F2N7
Exact Mass427.2296
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7181
Best Source Rank#230
Hinge Binder Aminopyrazole DAD
InChIKeyCYANJFFINBOMJP-UHFFFAOYSA-N
Filter PassYes