BBP-26785 LEAD Green

Cc1cc(Nc2nc(N3CCC3)nc(-c3ccc(C4CCN(C)C4)cc3)c2C2CC2)n[nH]1
0.527
Platform Score
2D Structure
BBP-26785
C25H31N7 | Exact mass: 429.2641
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
430
MW
2
HBD
4.4
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 Weight429.57 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.42
Fsp30.480
Rotatable Bonds6
Rings6 (3 aromatic)
QED0.604
SA Score3.26 (1=easy, 10=hard)
CNS MPO1.88 / 4.0
FormulaC25H31N7
Exact Mass429.2641
Classification
Scaffold (Murcko)C1CCC(CC2CC(C3CCC3)CC(C3CCC(C4CCCC4)CC3)C2C2CC2)C1
Source Versionsv33
Best Source Score0.7025
Best Source Rank#985
Hinge Binder Aminopyrazole DAD
InChIKeyUNFOGOWBBRKTNY-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6