BBP-27599 LEAD Green

Cc1cc(Nc2nc(N3CC4CN(C)C4C3)nc(-c3cc(F)cc(F)c3)c2C2CC2)n[nH]1
0.525
Platform Score
2D Structure
BBP-27599
C23H25F2N7 | Exact mass: 437.214
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
73
TPSA
438
MW
2
HBD
3.8
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 Weight437.50 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.83
Fsp30.435
Rotatable Bonds5
Rings6 (3 aromatic)
QED0.632
SA Score3.83 (1=easy, 10=hard)
CNS MPO2.12 / 4.0
FormulaC23H25F2N7
Exact Mass437.214
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CC4CCC4C3)CC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv34
Best Source Score0.7086
Best Source Rank#949
Hinge Binder Aminopyrazole DAD
InChIKeyWSRDUHBSCWAUIQ-UHFFFAOYSA-N
Filter PassYes
Filter Notesrings=6,max_ring=6