BBP-22385 Yellow

Cc1cc(Nc2ncnc(N3CCC(F)(c4ncc(F)cc4F)CC3)c2F)n[nH]1
0.418
Platform Score
2D Structure
BBP-22385
C18H17F4N7 | Exact mass: 407.1482
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
83
TPSA
407
MW
2
HBD
3.5
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight407.38 Da
TPSA82.6 A^2
HBD2
HBA6
SlogP3.53
Fsp30.333
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.644
SA Score3.25 (1=easy, 10=hard)
CNS MPO2.36 / 4.0
FormulaC18H17F4N7
Exact Mass407.1482
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv17
Best Source Score0.6836
Best Source Rank#799
Hinge Binder Aminopyrazole DAD
InChIKeyPFKIGSPLYQEFFI-UHFFFAOYSA-N
Filter PassYes