Molecule

Odiline

AlkaPlorer ID: AK041619

Synonym: Stevensine

IUPAC Name: 4-(2-amino-1H-imidazol-5-yl)-2,3-dibromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one

SMILES: N=C1NC=C(C2=CCNC(=O)C3=C2C(Br)=C(Br)N3)N1

InChI: InChI=1S/C11H9Br2N5O/c12-7-6-4(5-3-16-11(14)17-5)1-2-15-10(19)8(6)18-9(7)13/h1,3,18H,2H2,(H,15,19)(H3,14,16,17)

InChIKey: ZNIBKSGUBSYKLY-UHFFFAOYSA-N

PubChem CID: 11003581

CAS: 99102-22-4

LOTUS: LTS0126308

NPASS: NPC73687

COCONUT: CNP0219959

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Magnolia praecocissima	Magnolia	Magnoliaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Didymella lethalis	Didymella	Didymellaceae	Pleosporales	Dothideomycetes	Ascomycota	Fungi	Eukaryota
None	Morchella	Morchellaceae	Pezizales	Pezizomycetes	Ascomycota	Fungi	Eukaryota
Sulfurospirillum multivorans	Sulfurospirillum	Sulfurospirillaceae	Campylobacterales	Epsilonproteobacteria	Campylobacterota	None	Bacteria
Streptomyces thioluteus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Rhaphiolepis indica	Rhaphiolepis	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bryopsis pennata	Bryopsis	Bryopsidaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota
Ptilocaulis walpersi	Ptilocaulis	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Veratrum californicum	Veratrum	Melanthiaceae	Liliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Stylissa	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Streptosporangium sibiricum	Streptosporangium	Streptosporangiaceae	Streptosporangiales	Actinomycetes	Actinomycetota	None	Bacteria

Molecule Weight: 387.035

TPSA？: 100.32

MolLogP？: 1.85047

Number of H-Donors: 5

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	Activity	nan	None	10.1016/j.bmcl.2016.11.018
Acinetobacter baumannii	Acinetobacter baumannii	FC	0.0	None	10.1016/j.bmcl.2016.11.018
Cryptococcus neoformans	Cryptococcus neoformans	Activity	nan	None	10.1021/np060006n
Homo sapiens	Endothelin receptor ET-A	Activity	68.0	%	10.1021/np900287e
Homo sapiens	Endothelin receptor ET-A	Activity	78.0	%	10.1021/np900287e
Homo sapiens	Neuropeptide Y receptor type 1	Activity	81.0	%	10.1021/np900287e
Homo sapiens	Neuropeptide Y receptor type 1	Activity	100.0	%	10.1021/np900287e
Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	nan	None	10.1021/np060006n
Leishmania donovani	Leishmania donovani	Activity	nan	None	10.1021/np060006n
Mus musculus	L5178Y	EC50	3.5	ug.mL-1	10.1016/j.ejmech.2021.113445
Mycobacterium tuberculosis	Mycobacterium tuberculosis	Inhibition	95.0	%	10.1021/np060006n
Plasmodium falciparum	Plasmodium falciparum	IC50	1.8	ug.mL-1	10.1021/np060006n
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1016/j.bmcl.2016.11.018