Molecule

Hymenialdisine; E-Isomer

AlkaPlorer ID: AK028636

Synonym: (10E)-Hymenialdisine

IUPAC Name: 4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one

SMILES: N=C1N=C(O)C(=C2CCNC(=O)C3=C2C=C(Br)N3)N1

InChI: InChI=1S/C11H10BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)

InChIKey: ATBAETXFFCOZOY-UHFFFAOYSA-N

PubChem CID: 135459971

CAS: 186819-96-5

LOTUS: LTS0157501

NPASS: NPC291018

COCONUT: CNP0124998

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Hymeniacidon	Halichondriidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Axinella	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Ptilometra australis	Ptilometra	Ptilometridae	Comatulida	Crinoidea	Echinodermata	Metazoa	Eukaryota
Axinella verrucosa	Axinella	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Acanthella	Melastomataceae	Myrtales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Hymeniacidon	Halichondriidae	Suberitida	Demospongiae	Porifera	Metazoa	Eukaryota

Molecule Weight: 324.1379999999999

TPSA？: 113.36

MolLogP？: 1.11627

Number of H-Donors: 5

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cyclin-dependent kinase 5/CDK5 activator 1	IC50	160.0	nM	10.1016/j.bmcl.2022.129102
Homo sapiens	Glycogen synthase kinase-3 beta	IC50	70.0	nM	10.1016/j.bmcl.2022.129102
Homo sapiens	KB 3-1	IC50	2000.0	nM	10.1016/j.bmcl.2022.129102
Homo sapiens	SW-620	IC50	3100.0	nM	10.1016/j.bmcl.2022.129102
None	Unchecked	IC50	30.0	nM	10.1016/j.bmcl.2022.129102