BBP-21993 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCN(c3nc(N(C)C)ncc3Cl)C2)c1
0.492
Platform Score
2D Structure
BBP-21993
C21H26ClN7 | Exact mass: 411.1938
Key Metrics
-6.6
Vina (kcal/mol)
#2839
Docking Rank
1
Hinge Binder
73
TPSA
412
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.62
kcal/mol (molecular docking)
Docking Rank#2839 of 1,249
Consensus Score0.1461
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 Weight411.94 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP4.27
Fsp30.381
Rotatable Bonds5
Rings4 (3 aromatic)
QED0.653
SA Score3.30 (1=easy, 10=hard)
CNS MPO2.08 / 4.0
FormulaC21H26ClN7
Exact Mass411.1938
Classification
Scaffold (Murcko)C1CCC(C2CCC(C3CCCC(CC4CCCC4)C3)C2)CC1
Source Versionsv17
Best Source Score0.7316
Best Source Rank#299
Hinge Binder Aminopyrazole DAD
InChIKeyZIWFSXCYKZPEFQ-UHFFFAOYSA-N
Filter PassYes