BBP-20116 Red

Cc1cc(Nc2cc(C3CCN(Cc4c(F)ccc(F)c4F)C3)nc(N(C)C)n2)n[nH]1
0.384
Platform Score
2D Structure
BBP-20116
C21H24F3N7 | Exact mass: 431.2045
Key Metrics
-6.9
Vina (kcal/mol)
#2200
Docking Rank
1
Hinge Binder
73
TPSA
431
MW
2
HBD
3.7
SlogP
Display Controls
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PLK4 Docking Result
-6.92
kcal/mol (molecular docking)
Docking Rank#2200 of 1,249
Consensus Score0.1958
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight431.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.73
Fsp30.381
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.580
SA Score3.36 (1=easy, 10=hard)
CNS MPO2.21 / 4.0
FormulaC21H24F3N7
Exact Mass431.2045
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.7165
Best Source Rank#95
Hinge Binder Aminopyrazole DAD
InChIKeyORERLIHTEBDVLT-UHFFFAOYSA-N
Filter PassYes