BBP-20664 Red

Cc1cc(Nc2cc(C3CC3c3ccc(CN4CCN(C)CC4)cc3)nc(C(F)F)n2)n[nH]1
0.425
Platform Score
2D Structure
BBP-20664
C24H29F2N7 | Exact mass: 453.2453
Key Metrics
-7.2
Vina (kcal/mol)
#1399
Docking Rank
1
Hinge Binder
73
TPSA
454
MW
2
HBD
4.2
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.18
kcal/mol (molecular docking)
Docking Rank#1399 of 1,249
Consensus Score0.2393
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Fail
hERG Risk pIC50 1.0 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hERG_risk", "hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight453.54 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.21
Fsp30.458
Rotatable Bonds7
Rings5 (3 aromatic)
QED0.558
SA Score3.62 (1=easy, 10=hard)
CNS MPO1.82 / 4.0
FormulaC24H29F2N7
Exact Mass453.2453
Classification
Scaffold (Murcko)C1CCC(CC2CCC(C3CC3C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv15
Best Source Score0.6218
Best Source Rank#773
Hinge Binder Aminopyrazole DAD
InChIKeyZLTKESWXQCGFNR-UHFFFAOYSA-N
Filter PassYes