BBP-02610 LEAD Green

CN(c1ncc(F)c(Nc2cc(F)[nH]n2)n1)c1c(F)cc(C2CC2)cc1F
0.527
Platform Score
2D Structure
BBP-02610
C17H14F4N6 | Exact mass: 378.1216
Key Metrics
-7.8
Vina (kcal/mol)
#180
Docking Rank
1
Hinge Binder
70
TPSA
378
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
-7.80
kcal/mol (molecular docking)
Docking Rank#180 of 1,249
Consensus Score0.3394
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight378.33 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.14
Fsp30.235
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score3.24 (1=easy, 10=hard)
CNS MPO2.42 / 4.0
FormulaC17H14F4N6
Exact Mass378.1216
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(CC3CCC(C4CC4)CC3)C2)C1
Source Versionsv15
Best Source Score0.7976
Best Source Rank#791
Hinge Binder Aminopyrazole DAD
InChIKeyWPKQRHPJMPBCBD-UHFFFAOYSA-N
Filter PassYes