General Characteristics
2D structure
NatID 1775
Common Name NatID_1775
Molecular Formula C14H8Br4N2O2
Chemical Class Pyrrolopyrazines
Molecular Weight 551.732 g/mol
Other names 1609960-25-9

 

Representations
Smiles COc1c(Br)cc(-c2c[nH]c(=O)c3cc(Br)c(Br)n23)cc1Br
Inchi InChI=1S/C14H8Br4N2O2/c1-22-12-7(15)2-6(3-8(12)16)11-5-19-14(21)10-4-9(17)13(18)20(10)11/h2-5H,1H3,(H,19,21)
Inchi Key WQHMYXSHUNSOEU-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 5.35
TPSA 46.50
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 2
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10500 Aspidostoma giganteum No Low Patiño C, L. P., Muniain, C., Knott, M. E., Puricelli, L., & Palermo, J. A. (2014). Bromopyrrole Alkaloids Isolated from the Patagonian Bryozoan Aspidostoma giganteum. Journal of Natural Products, 77(5), 1170–1178. https://doi.org/10.1021/np500012y

 

Bioassay ID NPASS ID Target Activity type Activity