BBP-27353 LEAD Green

Cc1cc(Nc2nc(N3CCC3)nc(N3CCN(c4ccc(F)cc4F)CC3)c2C2CC2)n[nH]1
0.537
Platform Score
2D Structure
BBP-27353
C24H28F2N8 | Exact mass: 466.2405
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
76
TPSA
467
MW
2
HBD
3.9
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+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.9 (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 Weight466.54 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP3.94
Fsp30.458
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.570
SA Score2.80 (1=easy, 10=hard)
CNS MPO1.81 / 4.0
FormulaC24H28F2N8
Exact Mass466.2405
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CC(C4CCC4)CC(CC4CCCC4)C3C3CC3)CC2)CC1
Source Versionsv34
Best Source Score0.7261
Best Source Rank#682
Hinge Binder Aminopyrazole DAD
InChIKeyVQZRVCSNIFGUQQ-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6