BBP-28993 Green

Cc1cc(Nc2ncnc(N(C)C3CC3c3ccc(F)c(F)c3)c2C2CC2)n[nH]1
0.492
Platform Score
2D Structure
BBP-28993
C21H22F2N6 | Exact mass: 396.1874
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
70
TPSA
396
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
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 0.8 (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 Weight396.45 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds6
Rings5 (3 aromatic)
QED0.646
SA Score3.77 (1=easy, 10=hard)
CNS MPO2.17 / 4.0
FormulaC21H22F2N6
Exact Mass396.1874
Classification
Scaffold (Murcko)C1CCC(C2CC2CC2CCCC(CC3CCCC3)C2C2CC2)CC1
Source Versionsv36
Best Source Score0.7536
Best Source Rank#730
Hinge Binder Aminopyrazole DAD
InChIKeyCKHUAIXIENGKTL-UHFFFAOYSA-N
Filter PassYes