BBP-17280 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CN(c3cc(C)nc(N(C)C)n3)C2)n1
0.446
Platform Score
2D Structure
BBP-17280
C20H26N8 | Exact mass: 378.228
Key Metrics
-6.2
Vina (kcal/mol)
#3121
Docking Rank
1
Hinge Binder
86
TPSA
378
MW
2
HBD
2.9
SlogP
Display Controls
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PLK4 Docking Result
-6.22
kcal/mol (molecular docking)
Docking Rank#3121 of 1,249
Consensus Score0.0819
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight378.48 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP2.93
Fsp30.400
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.706
SA Score2.99 (1=easy, 10=hard)
CNS MPO2.79 / 4.0
FormulaC20H26N8
Exact Mass378.228
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv12,v13,v14
Best Source Score0.6627
Best Source Rank#6
Hinge Binder Aminopyrazole DAD
InChIKeyAGHIFQSFAFJRDE-UHFFFAOYSA-N
Filter PassYes