BBP-20204 Red

Cc1cc(Nc2cc(C3CCCN(C)C3)nc(-c3cc(C)c(F)cc3C)n2)n[nH]1
0.404
Platform Score
2D Structure
BBP-20204
C22H27FN6 | Exact mass: 394.2281
Key Metrics
-7.3
Vina (kcal/mol)
#942
Docking Rank
1
Hinge Binder
70
TPSA
394
MW
2
HBD
4.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.32
kcal/mol (molecular docking)
Docking Rank#942 of 1,249
Consensus Score0.2620
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 Weight394.50 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.48
Fsp30.409
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.683
SA Score3.28 (1=easy, 10=hard)
CNS MPO2.14 / 4.0
FormulaC22H27FN6
Exact Mass394.2281
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCCCC3)C2)CC1
Source Versionsv15
Best Source Score0.6993
Best Source Rank#241
Hinge Binder Aminopyrazole DAD
InChIKeyRJKWDYGKCFXDLR-UHFFFAOYSA-N
Filter PassYes