BBP-19946 Yellow

Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N(C)Cc2cc(C)n(C)n2)n1
0.432
Platform Score
2D Structure
BBP-19946
C18H24N8 | Exact mass: 352.2124
Key Metrics
-6.3
Vina (kcal/mol)
#3086
Docking Rank
1
Hinge Binder
88
TPSA
352
MW
2
HBD
2.8
SlogP
Display Controls
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PLK4 Docking Result
-6.33
kcal/mol (molecular docking)
Docking Rank#3086 of 1,249
Consensus Score0.0995
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 Weight352.45 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP2.81
Fsp30.444
Rotatable Bonds6
Rings4 (3 aromatic)
QED0.709
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.91 / 4.0
FormulaC18H24N8
Exact Mass352.2124
Classification
Scaffold (Murcko)C1CCC(CCC2CCCC(CC3CCC(C4CC4)C3)C2)C1
Source Versionsv14
Best Source Score0.6281
Best Source Rank#881
Hinge Binder Aminopyrazole DAD
InChIKeyKPOFKADNFBEXNW-UHFFFAOYSA-N
Filter PassYes