BBP-28379 Yellow

Cc1cc(Nc2nc(C3CC3)nc(-c3ccnc(F)c3F)c2C2CC2)n[nH]1
0.536
Platform Score
2D Structure
BBP-28379
C19H18F2N6 | Exact mass: 368.1561
Key Metrics
-7.3
Vina (kcal/mol)
#897
Docking Rank
1
Hinge Binder
79
TPSA
368
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.34
kcal/mol (molecular docking)
Docking Rank#897 of 1,249
Consensus Score0.2649
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight368.39 Da
TPSA79.4 A^2
HBD2
HBA5
SlogP4.35
Fsp30.368
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.655
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.27 / 4.0
FormulaC19H18F2N6
Exact Mass368.1561
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CC3)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv35
Best Source Score0.7242
Best Source Rank#938
Hinge Binder Aminopyrazole DAD
InChIKeyPXBSVPFSDXXPCJ-UHFFFAOYSA-N
Filter PassYes