BBP-21067 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2(C)CCN(c3cc(F)c(F)cn3)CC2)n1
0.522
Platform Score
2D Structure
BBP-21067
C21H24F2N6 | Exact mass: 398.2031
Key Metrics
-7.2
Vina (kcal/mol)
#1471
Docking Rank
1
Hinge Binder
70
TPSA
398
MW
2
HBD
4.4
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.16
kcal/mol (molecular docking)
Docking Rank#1471 of 1,249
Consensus Score0.2357
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", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight398.46 Da
TPSA69.7 A^2
HBD2
HBA5
SlogP4.40
Fsp30.381
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.682
SA Score3.13 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC21H24F2N6
Exact Mass398.2031
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)CC2)CC1
Source Versionsv16
Best Source Score0.7214
Best Source Rank#208
Hinge Binder Aminopyrazole DAD
InChIKeyJVWNSSPKVFQJLR-UHFFFAOYSA-N
Filter PassYes