BBP-18310 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCc3ccc(F)cc3C2)n1
0.563
Platform Score
2D Structure
BBP-18310
C20H21FN6 | Exact mass: 364.1812
Key Metrics
-7.5
Vina (kcal/mol)
#627
Docking Rank
1
Hinge Binder
70
TPSA
364
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.46
kcal/mol (molecular docking)
Docking Rank#627 of 1,249
Consensus Score0.2844
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight364.43 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.83
Fsp30.350
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.736
SA Score2.70 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC20H21FN6
Exact Mass364.1812
Classification
Scaffold (Murcko)C1CCC2CC(C3CCCC(CC4CCC(C5CC5)C4)C3)CCC2C1
Source Versionsv13,v14
Best Source Score0.6337
Best Source Rank#87
Hinge Binder Aminopyrazole DAD
InChIKeyLNHCZFQNTQTXSV-UHFFFAOYSA-N
Filter PassYes