BBP-25912 Yellow

COc1ncc(-c2nc(C3CC3)nc(Nc3cc(C)[nH]n3)c2C2CC2)c(F)c1F
0.403
Platform Score
2D Structure
BBP-25912
C20H20F2N6O | Exact mass: 398.1667
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
89
TPSA
398
MW
2
HBD
4.4
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- (non-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 Weight398.42 Da
TPSA88.6 A^2
HBD2
HBA6
SlogP4.36
Fsp30.400
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.642
SA Score3.21 (1=easy, 10=hard)
CNS MPO1.94 / 4.0
FormulaC20H20F2N6O
Exact Mass398.1667
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CC3)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv32
Best Source Score0.6967
Best Source Rank#968
Hinge Binder Aminopyrazole DAD
InChIKeyLSJRBXBDOJBPAH-UHFFFAOYSA-N
Filter PassYes