BBP-21089 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)c2ncc(F)cc2F)n1
0.437
Platform Score
2D Structure
BBP-21089
C17H17F2N7 | Exact mass: 357.1513
Key Metrics
-6.7
Vina (kcal/mol)
#2668
Docking Rank
1
Hinge Binder
83
TPSA
357
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-6.72
kcal/mol (molecular docking)
Docking Rank#2668 of 1,249
Consensus Score0.1639
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight357.37 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.57
Fsp30.294
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.726
SA Score3.08 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC17H17F2N7
Exact Mass357.1513
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv16,v17
Best Source Score0.7177
Best Source Rank#234
Hinge Binder Aminopyrazole DAD
InChIKeyUFGVMUMOURJCNP-UHFFFAOYSA-N
Filter PassYes