Molecule

4,5-Dibromo-1H-pyrrole-2-carboxylic acid; Amide

AlkaPlorer ID: AK003615

Synonym: 4,5-Dibromo-1H-pyrrole-2-carboxamide

IUPAC Name: 4,5-dibromo-1H-pyrrole-2-carboxamide

SMILES: NC(=O)C1=CC(Br)=C(Br)N1

InChI: InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)

InChIKey: VTWHNVAKXBNGFV-UHFFFAOYSA-N

PubChem CID: 14056555

CAS: 34649-20-2

LOTUS: LTS0257609

NPASS: NPC150592

COCONUT: CNP0164192

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Agelas oroides	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
Agelas mauritiana	Agelas	Agelasidae	Agelasida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Acanthella	Melastomataceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pseudoceratina purpurea	Pseudoceratina	Pseudoceratinidae	Verongiida	Demospongiae	Porifera	Metazoa	Eukaryota

Molecule Weight: 267.908

TPSA？: 58.88

MolLogP？: 1.6385999999999998

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Ciona savignyi	Ciona savignyi	Activity	nan	None	10.1021/np960113p
Homo sapiens	Caco-2	IC50	10000.0	nM	10.1021/jm0102856
Homo sapiens	Cystathionine beta-synthase	IC50	156000.0	nM	10.1016/j.bmcl.2015.01.013
Homo sapiens	Dual specificity mitogen-activated protein kinase kinase 1	IC50	2500.0	nM	10.1021/jm0102856
Homo sapiens	KB	Activity	nan	None	10.1021/np900539j
Homo sapiens	LoVo	IC50	10000.0	nM	10.1021/jm0102856
Homo sapiens	MAP kinase ERK2	IC50	2500.0	nM	10.1021/jm0102856
Homo sapiens	Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)	IC50	2500.0	nM	10.1021/jm0102856
Pseudomonas aeruginosa	Pseudomonas aeruginosa	IC50	15000.0	nM	10.1021/acs.jnatprod.9b00863