BBP-17277 Red

Cc1cc(Nc2nc(-c3ccc(F)cc3F)nc3cc(N4CCN(C)CC4)ccc23)n[nH]1
0.423
Platform Score
2D Structure
BBP-17277
C23H23F2N7 | Exact mass: 435.1983
Key Metrics
-7.9
Vina (kcal/mol)
#136
Docking Rank
1
Hinge Binder
73
TPSA
435
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.87
kcal/mol (molecular docking)
Docking Rank#136 of 1,249
Consensus Score0.3517
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 Weight435.48 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.10
Fsp30.261
Rotatable Bonds4
Rings5 (4 aromatic)
QED0.503
SA Score2.60 (1=easy, 10=hard)
CNS MPO2.00 / 4.0
FormulaC23H23F2N7
Exact Mass435.1983
Classification
Scaffold (Murcko)C1CCC(C2CCC3C(CC4CCCC4)CC(C4CCCCC4)CC3C2)CC1
Source Versionsv12,v13,v14,v17
Best Source Score0.6725
Best Source Rank#3
Hinge Binder Aminopyrazole DAD
InChIKeyWLEXWYSRDZBWOC-UHFFFAOYSA-N
Filter PassYes