BBP-20396 Red

Cc1cc(Nc2nc(C3CCN(Cc4ccoc4)CC3)cc(F)c2C)n[nH]1
0.393
Platform Score
2D Structure
BBP-20396
C20H24FN5O | Exact mass: 369.1965
Key Metrics
-6.8
Vina (kcal/mol)
#2603
Docking Rank
1
Hinge Binder
70
TPSA
369
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.76
kcal/mol (molecular docking)
Docking Rank#2603 of 1,249
Consensus Score0.1700
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
HepatotoxicityNegative
Flags: ["hERG_risk", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight369.44 Da
TPSA70.0 A^2
HBD2
HBA5
SlogP4.28
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.703
SA Score2.93 (1=easy, 10=hard)
CNS MPO2.42 / 4.0
FormulaC20H24FN5O
Exact Mass369.1965
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6727
Best Source Rank#477
Hinge Binder Aminopyrazole DAD
InChIKeyMLFGZFCJHSTXHU-UHFFFAOYSA-N
Filter PassYes