BBP-19348 Yellow

Cc1cc(Nc2ncc(F)c(N3CCC(Sc4cccc(F)c4F)C3)n2)n[nH]1
0.491
Platform Score
2D Structure
BBP-19348
C18H17F3N6S | Exact mass: 406.1188
Key Metrics
-6.6
Vina (kcal/mol)
#2850
Docking Rank
1
Hinge Binder
70
TPSA
406
MW
2
HBD
4.0
SlogP
Display Controls
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PLK4 Docking Result
-6.61
kcal/mol (molecular docking)
Docking Rank#2850 of 1,249
Consensus Score0.1445
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 Weight406.44 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.04
Fsp30.278
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.667
SA Score3.40 (1=easy, 10=hard)
CNS MPO2.28 / 4.0
FormulaC18H17F3N6S
Exact Mass406.1188
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv14
Best Source Score0.6895
Best Source Rank#219
Hinge Binder Aminopyrazole DAD
InChIKeyDIEXLJMNFDSWPV-UHFFFAOYSA-N
Filter PassYes