BBP-17927 Yellow

CN1CCN(c2ccc3s[nH]c(=Nc4cc(C5CC5)[nH]n4)c3c2)CC1
0.534
Platform Score
2D Structure
BBP-17927
C18H22N6S | Exact mass: 354.1627
Key Metrics
-6.1
Vina (kcal/mol)
#3142
Docking Rank
1
Hinge Binder
63
TPSA
354
MW
2
HBD
2.8
SlogP
Display Controls
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PLK4 Docking Result
-6.11
kcal/mol (molecular docking)
Docking Rank#3142 of 1,249
Consensus Score0.0628
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight354.48 Da
TPSA63.3 A^2
HBD2
HBA5
SlogP2.81
Fsp30.444
Rotatable Bonds3
Rings5 (3 aromatic)
QED0.760
SA Score3.38 (1=easy, 10=hard)
CNS MPO3.21 / 4.0
FormulaC18H22N6S
Exact Mass354.1627
Classification
Scaffold (Murcko)C1CCC(C2CCC3CCC(CC4CCC(C5CC5)C4)C3C2)CC1
Source Versionsv12
Best Source Score0.4846
Best Source Rank#695
Hinge Binder Aminopyrazole DAD
InChIKeyNIUAONMIXDLDBL-UHFFFAOYSA-N
Filter PassYes