BBP-20241 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3scnc3C)CC2)n1
0.515
Platform Score
2D Structure
BBP-20241
C20H26N6S | Exact mass: 382.194
Key Metrics
-6.4
Vina (kcal/mol)
#3070
Docking Rank
1
Hinge Binder
70
TPSA
383
MW
2
HBD
4.3
SlogP
Display Controls
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PLK4 Docking Result
-6.36
kcal/mol (molecular docking)
Docking Rank#3070 of 1,249
Consensus Score0.1043
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 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight382.54 Da
TPSA69.7 A^2
HBD2
HBA6
SlogP4.31
Fsp30.450
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.688
SA Score2.87 (1=easy, 10=hard)
CNS MPO2.31 / 4.0
FormulaC20H26N6S
Exact Mass382.194
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)C1
Source Versionsv15
Best Source Score0.6938
Best Source Rank#292
Hinge Binder Aminopyrazole DAD
InChIKeyWWHKKRPUQJSBLQ-UHFFFAOYSA-N
Filter PassYes