Molecule

Aldisine

AlkaPlorer ID: AK040827

Synonym: 6,7-Dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione

IUPAC Name: 1,5,6,7-tetrahydropyrrolo[2,3-c]azepine-4,8-dione

SMILES: O=C1CCNC(=O)C2=C1C=CN2

InChI: InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)

InChIKey: AAPGLCCSVSGLFH-UHFFFAOYSA-N

PubChem CID: 3085877

CAS: 72908-87-3

LOTUS: LTS0172227

NPASS: NPC233380

COCONUT: CNP0128300

data_source: manually

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Axinella	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Phakellia fusca	Phakellia	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota

Molecule Weight: 164.16400000000002

TPSA？: 61.96

MolLogP？: 0.3309000000000001

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Artemia	Artemia	Activity	nan	None	10.1021/np970479h
Homo sapiens	A549	GI50	100000.0	nM	10.1016/j.ejmech.2012.08.022
Homo sapiens	Caco-2	IC50	10000.0	nM	10.1021/jm0102856
Homo sapiens	Cyclin-dependent kinase 2/cyclin A	Inhibition	nan	%	10.1016/j.ejmech.2012.08.022
Homo sapiens	Dual specificity mitogen-activated protein kinase kinase 1	IC50	2500.0	nM	10.1021/jm0102856
Homo sapiens	LoVo	GI50	100000.0	nM	10.1016/j.ejmech.2012.08.022
Homo sapiens	LoVo	IC50	10000.0	nM	10.1021/jm0102856
Homo sapiens	MAP kinase ERK2	IC50	2500.0	nM	10.1021/jm0102856
Homo sapiens	MCF7	GI50	100000.0	nM	10.1016/j.ejmech.2012.08.022
Homo sapiens	PC-3	GI50	100000.0	nM	10.1016/j.ejmech.2012.08.022
Homo sapiens	Protein-tyrosine phosphatase 1B	Inhibition	nan	%	10.1016/j.bmcl.2011.05.052
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