BBP-20479 Yellow

Cc1cc(N(C)c2ncc(F)c(N3CCc4c(ccc(F)c4F)C3)n2)n[nH]1
0.532
Platform Score
2D Structure
BBP-20479
C18H17F3N6 | Exact mass: 374.1467
Key Metrics
-6.8
Vina (kcal/mol)
#2520
Docking Rank
1
Hinge Binder
61
TPSA
374
MW
1
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.80
kcal/mol (molecular docking)
Docking Rank#2520 of 1,249
Consensus Score0.1757
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight374.37 Da
TPSA60.9 A^2
HBD1
HBA5
SlogP3.26
Fsp30.278
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.763
SA Score3.15 (1=easy, 10=hard)
CNS MPO3.34 / 4.0
FormulaC18H17F3N6
Exact Mass374.1467
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CCCCC4C3)C2)C1
Source Versionsv15
Best Source Score0.6617
Best Source Rank#568
Hinge Binder Aminopyrazole DAD
InChIKeyHVLAEPVGRDNORG-UHFFFAOYSA-N
Filter PassYes