BBP-26976 Yellow

Cc1cc(Nc2nc(N(C)c3c(F)cccc3F)nc(N3CCC(N(C)C)C3)c2C2CC2)n[nH]1
0.499
Platform Score
2D Structure
BBP-26976
C24H30F2N8 | Exact mass: 468.2561
Key Metrics
-6.3
Vina (kcal/mol)
#3091
Docking Rank
1
Hinge Binder
76
TPSA
469
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.32
kcal/mol (molecular docking)
Docking Rank#3091 of 1,249
Consensus Score0.0977
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 Weight468.56 Da
TPSA76.2 A^2
HBD2
HBA7
SlogP4.32
Fsp30.458
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.535
SA Score3.63 (1=easy, 10=hard)
CNS MPO1.61 / 4.0
FormulaC24H30F2N8
Exact Mass468.2561
Classification
Scaffold (Murcko)C1CCC(CC2CC(CC3CCCC3)C(C3CC3)C(C3CCCC3)C2)CC1
Source Versionsv34
Best Source Score0.7662
Best Source Rank#240
Hinge Binder Aminopyrazole DAD
InChIKeyZNABDGMZWWFGBR-UHFFFAOYSA-N
Filter PassYes