BBP-20407 Green

Cc1cc(Nc2ccnc(C3CCCN(c4cc(C5CC5)nn4C)C3)c2)n[nH]1
0.560
Platform Score
2D Structure
BBP-20407
C21H27N7 | Exact mass: 377.2328
Key Metrics
-7.8
Vina (kcal/mol)
#176
Docking Rank
1
Hinge Binder
75
TPSA
378
MW
2
HBD
3.9
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.81
kcal/mol (molecular docking)
Docking Rank#176 of 1,249
Consensus Score0.3412
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityNegative
Flags: ["CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight377.50 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP3.85
Fsp30.476
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.706
SA Score3.46 (1=easy, 10=hard)
CNS MPO2.52 / 4.0
FormulaC21H27N7
Exact Mass377.2328
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCCC(C4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv15
Best Source Score0.6716
Best Source Rank#489
Hinge Binder Aminopyrazole DAD
InChIKeyTXLLHHXXJIWHEW-UHFFFAOYSA-N
Filter PassYes