BBP-20639 Yellow

Cc1cc(Nc2ncnc(C3CCN(Cc4nccn4C)CC3)c2C)n[nH]1
0.432
Platform Score
2D Structure
BBP-20639
C19H26N8 | Exact mass: 366.228
Key Metrics
-6.1
Vina (kcal/mol)
#3144
Docking Rank
1
Hinge Binder
88
TPSA
366
MW
2
HBD
2.7
SlogP
Display Controls
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PLK4 Docking Result
-6.10
kcal/mol (molecular docking)
Docking Rank#3144 of 1,249
Consensus Score0.0623
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight366.47 Da
TPSA87.5 A^2
HBD2
HBA7
SlogP2.67
Fsp30.474
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.722
SA Score2.86 (1=easy, 10=hard)
CNS MPO2.86 / 4.0
FormulaC19H26N8
Exact Mass366.228
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6289
Best Source Rank#745
Hinge Binder Aminopyrazole DAD
InChIKeyXFBXGBHKUXGFNB-UHFFFAOYSA-N
Filter PassYes