BBP-26132 Yellow

Cc1cc(Nc2nc(N3CCCC3)nc(N(C)c3c(F)cc(C4CC4)cc3F)n2)n[nH]1
0.420
Platform Score
2D Structure
BBP-26132
C21H24F2N8 | Exact mass: 426.2092
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
86
TPSA
426
MW
2
HBD
4.2
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight426.48 Da
TPSA85.9 A^2
HBD2
HBA7
SlogP4.17
Fsp30.429
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.612
SA Score2.99 (1=easy, 10=hard)
CNS MPO1.87 / 4.0
FormulaC21H24F2N8
Exact Mass426.2092
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCC(C4CC4)CC3)CC(C3CCCC3)C2)C1
Source Versionsv33
Best Source Score0.7637
Best Source Rank#256
Hinge Binder Aminopyrazole DAD
InChIKeyCZWCVONKZXEVSL-UHFFFAOYSA-N
Filter PassYes