BBP-21716 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(Cc3cnc(N4CCCC4)nc3)CC2)n1
0.501
Platform Score
2D Structure
BBP-21716
C24H32N8 | Exact mass: 432.275
Key Metrics
-6.9
Vina (kcal/mol)
#2293
Docking Rank
1
Hinge Binder
86
TPSA
433
MW
2
HBD
3.9
SlogP
Display Controls
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PLK4 Docking Result
-6.89
kcal/mol (molecular docking)
Docking Rank#2293 of 1,249
Consensus Score0.1904
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight432.58 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP3.94
Fsp30.500
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.610
SA Score2.80 (1=easy, 10=hard)
CNS MPO1.94 / 4.0
FormulaC24H32N8
Exact Mass432.275
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(CC4CCC(C5CCCC5)CC4)CC3)C2)C1
Source Versionsv16
Best Source Score0.6151
Best Source Rank#927
Hinge Binder Aminopyrazole DAD
InChIKeyDZICABFXWRVBFU-UHFFFAOYSA-N
Filter PassYes