BBP-27790 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cc(F)cc3F)n(C)c(=O)c2C2CC2)n[nH]1
0.529
Platform Score
2D Structure
BBP-27790
C19H19F3N6O | Exact mass: 404.1572
Key Metrics
-7.5
Vina (kcal/mol)
#556
Docking Rank
1
Hinge Binder
79
TPSA
404
MW
2
HBD
3.6
SlogP
Display Controls
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PLK4 Docking Result
-7.50
kcal/mol (molecular docking)
Docking Rank#556 of 1,249
Consensus Score0.2904
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
TPSA78.8 A^2
HBD2
HBA6
SlogP3.62
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.679
SA Score3.18 (1=easy, 10=hard)
CNS MPO2.39 / 4.0
FormulaC19H19F3N6O
Exact Mass404.1572
Classification
Scaffold (Murcko)CC1CC(CC2CCCCC2)CC(CC2CCCC2)C1C1CC1
Source Versionsv35
Best Source Score0.7743
Best Source Rank#211
Hinge Binder Aminopyrazole DAD
InChIKeyYUUSFHGUHZWRTM-UHFFFAOYSA-N
Filter PassYes