BBP-20537 Yellow

Cc1cc(N(C)c2ncc(F)c(N3CCc4c(cnc(F)c4F)C3)n2)n[nH]1
0.524
Platform Score
2D Structure
BBP-20537
C17H16F3N7 | Exact mass: 375.1419
Key Metrics
-7.1
Vina (kcal/mol)
#1599
Docking Rank
1
Hinge Binder
74
TPSA
375
MW
1
HBD
2.7
SlogP
Display Controls
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PLK4 Docking Result
-7.12
kcal/mol (molecular docking)
Docking Rank#1599 of 1,249
Consensus Score0.2286
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight375.36 Da
TPSA73.8 A^2
HBD1
HBA6
SlogP2.65
Fsp30.294
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.710
SA Score3.38 (1=easy, 10=hard)
CNS MPO3.30 / 4.0
FormulaC17H16F3N7
Exact Mass375.1419
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv15
Best Source Score0.6526
Best Source Rank#631
Hinge Binder Aminopyrazole DAD
InChIKeyDWAMWMCEBDAKCL-UHFFFAOYSA-N
Filter PassYes