BBP-21075 Yellow

COc1c(F)cc2c(c1F)C(c1cncc(Nc3cc(C)[nH]n3)c1)N(C)CC2
0.504
Platform Score
2D Structure
BBP-21075
C20H21F2N5O | Exact mass: 385.1714
Key Metrics
-6.4
Vina (kcal/mol)
#3063
Docking Rank
1
Hinge Binder
66
TPSA
385
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.37
kcal/mol (molecular docking)
Docking Rank#3063 of 1,249
Consensus Score0.1061
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 Weight385.42 Da
TPSA66.1 A^2
HBD2
HBA5
SlogP3.72
Fsp30.300
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.717
SA Score3.52 (1=easy, 10=hard)
CNS MPO2.63 / 4.0
FormulaC20H21F2N5O
Exact Mass385.1714
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC4CCCCC43)C2)C1
Source Versionsv16
Best Source Score0.7199
Best Source Rank#218
Hinge Binder Aminopyrazole DAD
InChIKeyQCAIINCQXPGRCG-UHFFFAOYSA-N
Filter PassYes