BBP-19280 Green

Cc1cc(Nc2ncc(F)c(N3CCCC3c3cc(F)ccc3F)n2)n[nH]1
0.542
Platform Score
2D Structure
BBP-19280
C18H17F3N6 | Exact mass: 374.1467
Key Metrics
-7.6
Vina (kcal/mol)
#391
Docking Rank
1
Hinge Binder
70
TPSA
374
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-7.59
kcal/mol (molecular docking)
Docking Rank#391 of 1,249
Consensus Score0.3053
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight374.37 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.01
Fsp30.278
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.722
SA Score3.16 (1=easy, 10=hard)
CNS MPO2.52 / 4.0
FormulaC18H17F3N6
Exact Mass374.1467
Classification
Scaffold (Murcko)C1CCC(C2CCCC2C2CCCC(CC3CCCC3)C2)CC1
Source Versionsv14
Best Source Score0.6978
Best Source Rank#148
Hinge Binder Aminopyrazole DAD
InChIKeyKCLVOPCYDVFEAD-UHFFFAOYSA-N
Filter PassYes