BBP-19359 Green

Cc1cc(Nc2ncc(F)c(N3CCOC(C)(c4ccc(F)cc4F)C3)n2)n[nH]1
0.515
Platform Score
2D Structure
BBP-19359
C19H19F3N6O | Exact mass: 404.1572
Key Metrics
-7.8
Vina (kcal/mol)
#193
Docking Rank
1
Hinge Binder
79
TPSA
404
MW
2
HBD
3.4
SlogP
Display Controls
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PLK4 Docking Result
-7.79
kcal/mol (molecular docking)
Docking Rank#193 of 1,249
Consensus Score0.3375
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight404.40 Da
TPSA79.0 A^2
HBD2
HBA6
SlogP3.42
Fsp30.316
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.694
SA Score3.48 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC19H19F3N6O
Exact Mass404.1572
Classification
Scaffold (Murcko)C1CCC(C2CCCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14,v15
Best Source Score0.6882
Best Source Rank#231
Hinge Binder Aminopyrazole DAD
InChIKeyGTVRCASNYARWJJ-UHFFFAOYSA-N
Filter PassYes