BBP-09886 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(C4C(C)CCN4C)cc3F)ncc2F)n[nH]1
0.506
Platform Score
2D Structure
BBP-09886
C21H24F3N7 | Exact mass: 431.2045
Key Metrics
-7.1
Vina (kcal/mol)
#1637
Docking Rank
1
Hinge Binder
73
TPSA
431
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.11
kcal/mol (molecular docking)
Docking Rank#1637 of 1,249
Consensus Score0.2268
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight431.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.45
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.622
SA Score3.96 (1=easy, 10=hard)
CNS MPO1.85 / 4.0
FormulaC21H24F3N7
Exact Mass431.2045
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CCCC4)CC3)C2)C1
Source Versionsv25
Best Source Score0.8887
Best Source Rank#213
Hinge Binder Aminopyrazole DAD
InChIKeyBLUNJEKVVMVRDA-UHFFFAOYSA-N
Filter PassYes