BBP-21417 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cnn(C)c3)CC2)n1
0.534
Platform Score
2D Structure
BBP-21417
C20H27N7 | Exact mass: 365.2328
Key Metrics
-6.7
Vina (kcal/mol)
#2735
Docking Rank
1
Hinge Binder
75
TPSA
365
MW
2
HBD
3.3
SlogP
Display Controls
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PLK4 Docking Result
-6.68
kcal/mol (molecular docking)
Docking Rank#2735 of 1,249
Consensus Score0.1569
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight365.49 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.28
Fsp30.450
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.726
SA Score2.75 (1=easy, 10=hard)
CNS MPO2.89 / 4.0
FormulaC20H27N7
Exact Mass365.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6703
Best Source Rank#607
Hinge Binder Aminopyrazole DAD
InChIKeySSQLTDIZTNGPIZ-UHFFFAOYSA-N
Filter PassYes