BBP-21082 Yellow

Cc1cc(Nc2cc(C3CN(c4ncc(F)c(N(C)C)n4)C3)c(F)cc2F)n[nH]1
0.507
Platform Score
2D Structure
BBP-21082
C19H20F3N7 | Exact mass: 403.1732
Key Metrics
-7.0
Vina (kcal/mol)
#1948
Docking Rank
1
Hinge Binder
73
TPSA
403
MW
2
HBD
3.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.00
kcal/mol (molecular docking)
Docking Rank#1948 of 1,249
Consensus Score0.2098
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", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight403.41 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.34
Fsp30.316
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.681
SA Score3.02 (1=easy, 10=hard)
CNS MPO2.61 / 4.0
FormulaC19H20F3N7
Exact Mass403.1732
Classification
Scaffold (Murcko)C1CCC(C2CC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv16
Best Source Score0.7189
Best Source Rank#226
Hinge Binder Aminopyrazole DAD
InChIKeyGVJLZQSFDILTCK-UHFFFAOYSA-N
Filter PassYes