BBP-21598 Yellow

Cc1cccc(CN2CCC(c3cc(Nc4cc(C)[nH]n4)ccn3)CC2)n1
0.519
Platform Score
2D Structure
BBP-21598
C21H26N6 | Exact mass: 362.2219
Key Metrics
-6.7
Vina (kcal/mol)
#2676
Docking Rank
1
Hinge Binder
70
TPSA
362
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.71
kcal/mol (molecular docking)
Docking Rank#2676 of 1,249
Consensus Score0.1623
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 Weight362.48 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP3.94
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.719
SA Score2.62 (1=easy, 10=hard)
CNS MPO2.64 / 4.0
FormulaC21H26N6
Exact Mass362.2219
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.6383
Best Source Rank#805
Hinge Binder Aminopyrazole DAD
InChIKeyYTKVPDYTYOLFSN-UHFFFAOYSA-N
Filter PassYes