BBP-21721 Green

Cc1nnc(C2CCN(c3nc(Nc4cc(C5CC5)[nH]n4)cc(F)c3C)CC2)s1
0.485
Platform Score
2D Structure
BBP-21721
C20H24FN7S | Exact mass: 413.1798
Key Metrics
-7.6
Vina (kcal/mol)
#331
Docking Rank
1
Hinge Binder
83
TPSA
414
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.65
kcal/mol (molecular docking)
Docking Rank#331 of 1,249
Consensus Score0.3151
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.6 (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 Weight413.53 Da
TPSA82.6 A^2
HBD2
HBA7
SlogP4.42
Fsp30.500
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.644
SA Score3.04 (1=easy, 10=hard)
CNS MPO1.88 / 4.0
FormulaC20H24FN7S
Exact Mass413.1798
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCC(C5CC5)C4)C3)CC2)C1
Source Versionsv16
Best Source Score0.6145
Best Source Rank#932
Hinge Binder Aminopyrazole DAD
InChIKeyOHVVUNJQNSMDBF-UHFFFAOYSA-N
Filter PassYes