BBP-20752 Red

Cc1cc(Nc2cc(C3CCCCN(Cc4cccc(F)c4)C3)nc(N(C)C)n2)n[nH]1
0.517
Platform Score
2D Structure
BBP-20752
C23H30FN7 | Exact mass: 423.2547
Key Metrics
-10.7
Vina (kcal/mol)
#17
Docking Rank
1
Hinge Binder
73
TPSA
424
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
-10.65
kcal/mol (molecular docking)
Docking Rank#17 of 1,249
Consensus Score0.8060
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 Weight423.54 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.23
Fsp30.435
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.618
SA Score3.14 (1=easy, 10=hard)
CNS MPO2.02 / 4.0
FormulaC23H30FN7
Exact Mass423.2547
Classification
Scaffold (Murcko)C1CCC(CC2CCCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv15
Best Source Score0.6025
Best Source Rank#861
Hinge Binder Aminopyrazole DAD
InChIKeyXCAWHMHRIZKHAU-UHFFFAOYSA-N
Filter PassYes