BBP-20897 Yellow

COc1cc(F)cc(N(C)c2nc(Nc3cc(C)[nH]n3)cc(C3CC3)n2)c1F
0.502
Platform Score
2D Structure
BBP-20897
C19H20F2N6O | Exact mass: 386.1667
Key Metrics
-7.0
Vina (kcal/mol)
#2037
Docking Rank
1
Hinge Binder
79
TPSA
386
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-6.97
kcal/mol (molecular docking)
Docking Rank#2037 of 1,249
Consensus Score0.2036
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 Weight386.41 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP4.18
Fsp30.316
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.662
SA Score3.04 (1=easy, 10=hard)
CNS MPO2.23 / 4.0
FormulaC19H20F2N6O
Exact Mass386.1667
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)CC(C3CC3)C2)CC1
Source Versionsv16
Best Source Score0.7651
Best Source Rank#13
Hinge Binder Aminopyrazole DAD
InChIKeyQZFUFXOABHMCIX-UHFFFAOYSA-N
Filter PassYes