BBP-20276 Green

Cc1cc(Nc2ncc(F)c(N3CCCC(c4ncccc4F)C3)n2)n[nH]1
0.492
Platform Score
2D Structure
BBP-20276
C18H19F2N7 | Exact mass: 371.167
Key Metrics
-7.9
Vina (kcal/mol)
#106
Docking Rank
1
Hinge Binder
83
TPSA
371
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.94
kcal/mol (molecular docking)
Docking Rank#106 of 1,249
Consensus Score0.3628
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight371.40 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.31
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.732
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.73 / 4.0
FormulaC18H19F2N7
Exact Mass371.167
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6887
Best Source Rank#335
Hinge Binder Aminopyrazole DAD
InChIKeyIBHPGMCPIFVFLA-UHFFFAOYSA-N
Filter PassYes