BBP-19318 Yellow

Cc1cc(Nc2ncc(F)c(N3CCc4nc(C5CC5)sc4C3)n2)n[nH]1
0.497
Platform Score
2D Structure
BBP-19318
C17H18FN7S | Exact mass: 371.1328
Key Metrics
-7.3
Vina (kcal/mol)
#1000
Docking Rank
1
Hinge Binder
83
TPSA
371
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-7.31
kcal/mol (molecular docking)
Docking Rank#1000 of 1,249
Consensus Score0.2595
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.5 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight371.45 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP3.29
Fsp30.412
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.732
SA Score3.00 (1=easy, 10=hard)
CNS MPO2.74 / 4.0
FormulaC17H18FN7S
Exact Mass371.1328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC4CC(C5CC5)CC4C3)C2)C1
Source Versionsv14
Best Source Score0.6943
Best Source Rank#186
Hinge Binder Aminopyrazole DAD
InChIKeyMDEIYBYTDOEEBJ-UHFFFAOYSA-N
Filter PassYes