General Characteristics
2D structure
NatID 1773
Common Name NatID_1773
Molecular Formula C15H10Br4N2O2
Chemical Class Pyrrolopyrazines
Molecular Weight 565.748 g/mol
Other names 1609960-23-7

 

Representations
Smiles COc1c(Br)cc(-c2cn(C)c(=O)c3cc(Br)c(Br)n23)cc1Br
Inchi InChI=1S/C15H10Br4N2O2/c1-20-6-12(7-3-8(16)13(23-2)9(17)4-7)21-11(15(20)22)5-10(18)14(21)19/h3-6H,1-2H3
Inchi Key KIGNIOBPWLBOHB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 5.36
TPSA 35.64
HBD 0
HBA 4
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 2
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10498 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