BBP-28627 Yellow

Cc1cc(F)c(N(C)c2cnc(C3CC3)c(Nc3cc(C)[nH]n3)n2)c(F)c1
0.516
Platform Score
2D Structure
BBP-28627
C19H20F2N6 | Exact mass: 370.1718
Key Metrics
-7.3
Vina (kcal/mol)
#1120
Docking Rank
1
Hinge Binder
70
TPSA
370
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.27
kcal/mol (molecular docking)
Docking Rank#1120 of 1,249
Consensus Score0.2530
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight370.41 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.48
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.693
SA Score3.10 (1=easy, 10=hard)
CNS MPO2.31 / 4.0
FormulaC19H20F2N6
Exact Mass370.1718
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3)C(CC3CCCC3)C2)CC1
Source Versionsv36
Best Source Score0.7775
Best Source Rank#279
Hinge Binder Aminopyrazole DAD
InChIKeyHRLYGCJJRSRHMG-UHFFFAOYSA-N
Filter PassYes