BBP-21435 Green

Cc1cc(Nc2cc(C3COc4c(F)cc(C5CCNCC5)cc4C3)ncc2F)n[nH]1
0.530
Platform Score
2D Structure
BBP-21435
C23H25F2N5O | Exact mass: 425.2027
Key Metrics
-7.8
Vina (kcal/mol)
#162
Docking Rank
1
Hinge Binder
75
TPSA
425
MW
3
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.82
kcal/mol (molecular docking)
Docking Rank#162 of 1,249
Consensus Score0.3434
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 Weight425.48 Da
TPSA74.9 A^2
HBD3
HBA5
SlogP4.32
Fsp30.391
Rotatable Bonds4
Rings5 (3 aromatic)
QED0.581
SA Score3.65 (1=easy, 10=hard)
CNS MPO1.60 / 4.0
FormulaC23H25F2N5O
Exact Mass425.2027
Classification
Scaffold (Murcko)C1CCC(C2CCC3CCC(C4CCCC(CC5CCCC5)C4)CC3C2)CC1
Source Versionsv16
Best Source Score0.6666
Best Source Rank#627
Hinge Binder Aminopyrazole DAD
InChIKeyRAPXSIIWXWCVFC-UHFFFAOYSA-N
Filter PassYes