BBP-19780 Yellow

Cc1cc(Nc2ncc(F)c(N3CCCc4cc(C(F)(F)F)ccc43)n2)n[nH]1
0.502
Platform Score
2D Structure
BBP-19780
C18H16F4N6 | Exact mass: 392.1373
Key Metrics
-7.1
Vina (kcal/mol)
#1643
Docking Rank
1
Hinge Binder
70
TPSA
392
MW
2
HBD
4.5
SlogP
Display Controls
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PLK4 Docking Result
-7.11
kcal/mol (molecular docking)
Docking Rank#1643 of 1,249
Consensus Score0.2267
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight392.36 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.49
Fsp30.278
Rotatable Bonds3
Rings4 (3 aromatic)
QED0.643
SA Score2.77 (1=easy, 10=hard)
CNS MPO2.15 / 4.0
FormulaC18H16F4N6
Exact Mass392.1373
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC4CCCCC43)C2)C1
Source Versionsv14
Best Source Score0.6427
Best Source Rank#696
Hinge Binder Aminopyrazole DAD
InChIKeyBUCRXQUKTISNME-UHFFFAOYSA-N
Filter PassYes