BBP-20065 Green

Cc1cc(Nc2cc(C3CCN(c4nc(C5CC5)ncc4F)C3)ccc2F)n[nH]1
0.554
Platform Score
2D Structure
BBP-20065
C21H22F2N6 | Exact mass: 396.1874
Key Metrics
-7.9
Vina (kcal/mol)
#137
Docking Rank
1
Hinge Binder
70
TPSA
396
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.86
kcal/mol (molecular docking)
Docking Rank#137 of 1,249
Consensus Score0.3501
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight396.44 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.669
SA Score3.27 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H22F2N6
Exact Mass396.1874
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCCC(C5CC5)C4)C3)C2)C1
Source Versionsv15,v18
Best Source Score0.7367
Best Source Rank#20
Hinge Binder Aminopyrazole DAD
InChIKeyIEVSQOXSXSQAPO-UHFFFAOYSA-N
Filter PassYes