BBP-17718 Red

Cc1cc(Nc2ccc(F)c(CN3CCN(C(=O)OCc4ccccc4)C(C)C3)c2)n[nH]1
0.403
Platform Score
2D Structure
BBP-17718
C24H28FN5O2 | Exact mass: 437.2227
Key Metrics
-7.4
Vina (kcal/mol)
#850
Docking Rank
1
Hinge Binder
73
TPSA
438
MW
2
HBD
4.4
SlogP
Display Controls
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PLK4 Docking Result
-7.36
kcal/mol (molecular docking)
Docking Rank#850 of 1,249
Consensus Score0.2682
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 Weight437.52 Da
TPSA73.5 A^2
HBD2
HBA5
SlogP4.44
Fsp30.333
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.596
SA Score2.90 (1=easy, 10=hard)
CNS MPO1.81 / 4.0
FormulaC24H28FN5O2
Exact Mass437.2227
Classification
Scaffold (Murcko)CC(CCC1CCCCC1)C1CCC(CC2CCCC(CC3CCCC3)C2)CC1
Source Versionsv12
Best Source Score0.5068
Best Source Rank#486
Hinge Binder Aminopyrazole DAD
InChIKeyIMHPBNJJTDBAFX-UHFFFAOYSA-N
Filter PassYes