BBP-22189 Green

Cc1cc(Nc2ncc(F)c(N3CCCc4cc(C)c(F)cc4C3)n2)n[nH]1
0.522
Platform Score
2D Structure
BBP-22189
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
370
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight370.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.79
Fsp30.316
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.734
SA Score2.75 (1=easy, 10=hard)
CNS MPO2.66 / 4.0
FormulaC19H20F2N6
Exact Mass370.1718
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC4CCCCC4C3)C2)C1
Source Versionsv17
Best Source Score0.7071
Best Source Rank#548
Hinge Binder Aminopyrazole DAD
InChIKeyUTMNIPBKTAWRLP-UHFFFAOYSA-N
Filter PassYes