BBP-18284 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2sc(C)nc2C)n1
0.437
Platform Score
2D Structure
BBP-18284
C18H23N7S | Exact mass: 369.1736
Key Metrics
-6.2
Vina (kcal/mol)
#3113
Docking Rank
1
Hinge Binder
83
TPSA
370
MW
2
HBD
3.8
SlogP
Display Controls
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PLK4 Docking Result
-6.25
kcal/mol (molecular docking)
Docking Rank#3113 of 1,249
Consensus Score0.0863
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 Weight369.50 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP3.84
Fsp30.444
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.687
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.48 / 4.0
FormulaC18H23N7S
Exact Mass369.1736
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)C1
Source Versionsv13,v14
Best Source Score0.6514
Best Source Rank#58
Hinge Binder Aminopyrazole DAD
InChIKeyAZOADJUDIPZPNU-UHFFFAOYSA-N
Filter PassYes