BBP-21958 Yellow

Cc1cc(Nc2ccc(C3CCN(c4nc(N(C)C)ncc4F)CC3)c(C)c2)n[nH]1
0.528
Platform Score
2D Structure
BBP-21958
C22H28FN7 | Exact mass: 409.239
Key Metrics
-7.0
Vina (kcal/mol)
#1870
Docking Rank
1
Hinge Binder
73
TPSA
410
MW
2
HBD
4.1
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.03
kcal/mol (molecular docking)
Docking Rank#1870 of 1,249
Consensus Score0.2144
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 Weight409.51 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.15
Fsp30.409
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.660
SA Score2.76 (1=easy, 10=hard)
CNS MPO2.16 / 4.0
FormulaC22H28FN7
Exact Mass409.239
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCC(CC4CCCC4)CC3)CC2)CC1
Source Versionsv17
Best Source Score0.7367
Best Source Rank#249
Hinge Binder Aminopyrazole DAD
InChIKeyYHVVFTARJVBCSU-UHFFFAOYSA-N
Filter PassYes