BBP-25578 LEAD Green

CN(c1cnc(N2CCC2)c(Nc2cc(C3CC3)[nH]n2)n1)c1c(F)cc(F)cc1F
0.514
Platform Score
2D Structure
BBP-25578
C20H20F3N7 | Exact mass: 415.1732
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
415
MW
2
HBD
4.2
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 0.8 (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 Weight415.42 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.22
Fsp30.350
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.628
SA Score3.09 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC20H20F3N7
Exact Mass415.1732
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCC3)C(CC3CCC(C4CC4)C3)C2)CC1
Source Versionsv32
Best Source Score0.7262
Best Source Rank#611
Hinge Binder Aminopyrazole DAD
InChIKeyBPJIXZJDNXAYOE-UHFFFAOYSA-N
Filter PassYes