BBP-21095 Yellow

Cc1cc(Nc2nccc(N3CCc4cc(C5CC5)cc(F)c4C3)n2)n[nH]1
0.537
Platform Score
2D Structure
BBP-21095
C20H21FN6 | Exact mass: 364.1812
Key Metrics
-7.2
Vina (kcal/mol)
#1450
Docking Rank
1
Hinge Binder
70
TPSA
364
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-7.17
kcal/mol (molecular docking)
Docking Rank#1450 of 1,249
Consensus Score0.2366
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 Score2.82 (1=easy, 10=hard)
CNS MPO2.68 / 4.0
FormulaC20H21FN6
Exact Mass364.1812
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CCC4C3)C2)C1
Source Versionsv16,v17
Best Source Score0.7171
Best Source Rank#242
Hinge Binder Aminopyrazole DAD
InChIKeyOGFPNVOHQNFVLE-UHFFFAOYSA-N
Filter PassYes