BBP-21742 Yellow

C=C1CC(C)(c2cc(C3CCCN(C)C3)cc(Nc3cc(C)[nH]n3)n2)C1
0.572
Platform Score
2D Structure
BBP-21742
C21H29N5 | Exact mass: 351.2423
Key Metrics
-7.3
Vina (kcal/mol)
#878
Docking Rank
1
Hinge Binder
57
TPSA
352
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-7.35
kcal/mol (molecular docking)
Docking Rank#878 of 1,249
Consensus Score0.2662
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (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 Weight351.50 Da
TPSA56.8 A^2
HBD2
HBA4
SlogP4.27
Fsp30.524
Rotatable Bonds4
Rings4 (2 aromatic)
QED0.808
SA Score3.75 (1=easy, 10=hard)
CNS MPO2.65 / 4.0
FormulaC21H29N5
Exact Mass351.2423
Classification
Scaffold (Murcko)CC1CC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)C1
Source Versionsv16
Best Source Score0.6095
Best Source Rank#955
Hinge Binder Aminopyrazole DAD
InChIKeySSVKZADAJNYHFD-UHFFFAOYSA-N
Filter PassYes