BBP-19623 Yellow

Cc1cc(Nc2cc(C)[nH]n2)cc(C2CCCN(C(=O)c3sc(C)nc3C)C2)n1
0.445
Platform Score
2D Structure
BBP-19623
C21H26N6OS | Exact mass: 410.1889
Key Metrics
-7.1
Vina (kcal/mol)
#1668
Docking Rank
1
Hinge Binder
87
TPSA
411
MW
2
HBD
4.3
SlogP
Display Controls
Rotate: drag | Zoom: scroll | Pan: right-drag | Double-click: center Loading...
PLK4 Docking Result
-7.10
kcal/mol (molecular docking)
Docking Rank#1668 of 1,249
Consensus Score0.2255
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB- (non-penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.8 (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 Weight410.55 Da
TPSA86.8 A^2
HBD2
HBA6
SlogP4.26
Fsp30.429
Rotatable Bonds4
Rings4 (3 aromatic)
QED0.671
SA Score3.25 (1=easy, 10=hard)
CNS MPO1.93 / 4.0
FormulaC21H26N6OS
Exact Mass410.1889
Classification
Scaffold (Murcko)CC(C1CCCC1)C1CCCC(C2CCCC(CC3CCCC3)C2)C1
Source Versionsv14,v15
Best Source Score0.6590
Best Source Rank#519
Hinge Binder Aminopyrazole DAD
InChIKeyIOAATDYMQKXJIY-UHFFFAOYSA-N
Filter PassYes