BBP-20702 Yellow

Cc1cc(Nc2cc(C3CCN(C(C)C)CC3)nc(N3CC(F)(F)C3)n2)n[nH]1
0.529
Platform Score
2D Structure
BBP-20702
C19H27F2N7 | Exact mass: 391.2296
Key Metrics
-6.8
Vina (kcal/mol)
#2513
Docking Rank
1
Hinge Binder
73
TPSA
391
MW
2
HBD
3.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-6.80
kcal/mol (molecular docking)
Docking Rank#2513 of 1,249
Consensus Score0.1760
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 InhibitorNon-inhibitor
HepatotoxicityNegative
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight391.47 Da
TPSA73.0 A^2
HBD2
HBA6
SlogP3.29
Fsp30.632
Rotatable Bonds5
Rings4 (2 aromatic)
QED0.815
SA Score3.03 (1=easy, 10=hard)
CNS MPO2.72 / 4.0
FormulaC19H27F2N7
Exact Mass391.2296
Classification
Scaffold (Murcko)C1CCC(C2CC(CC3CCCC3)CC(C3CCC3)C2)CC1
Source Versionsv15
Best Source Score0.6132
Best Source Rank#811
Hinge Binder Aminopyrazole DAD
InChIKeyVEGKNKZTQVRLLB-UHFFFAOYSA-N
Filter PassYes