Molecule

Reticulatate

AlkaPlorer ID: AK004406

Synonym: None

IUPAC Name: 2-(9H-pyrido[3,4-b]indol-2-ium-2-yl)benzoic acid;chloride

SMILES: C1=CC=C2C(=C1)C3=C(N2)C=[N+](C=C3)C4=CC=CC=C4C(=O)O.[Cl-]

InChI: InChI=1S/C18H12N2O2.ClH/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20;/h1-11H,(H,21,22);1H

InChIKey: PGQYNEHUGMFDRD-UHFFFAOYSA-N

PubChem CID: 44559555

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Hyrtios	Thorectidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota
Fascaplysinopsis reticulata	Fascaplysinopsis	Thorectidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota
None	Hyrtios	Thorectidae	Dictyoceratida	Demospongiae	Porifera	Metazoa	Eukaryota

Molecule Weight: 324.76700000000005

TPSA？: 56.97

MolLogP？: 0.29999999999999954

Number of H-Donors: 2

Number of H-Acceptors: 1

RingCount: 4

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	CCRF-CEM	Activity	350.0	Zone units	10.1021/np049935+
Homo sapiens	LNCaP	IC50	25860.0	nM	10.1016/j.bmcl.2014.05.104
Homo sapiens	LNCaP	Ratio IC50	0.77	None	10.1016/j.bmcl.2014.05.104
Homo sapiens	NFF	IC50	19790.0	nM	10.1016/j.bmcl.2014.05.104
Mus musculus	L1210	Activity	650.0	Zone units	10.1021/np049935+
Mus musculus	MC-38	Activity	700.0	Zone units	10.1021/np049935+
None	NON-PROTEIN TARGET	Activity	500.0	Zone units	10.1021/np049935+
None	NON-PROTEIN TARGET	Activity	650.0	Zone units	10.1021/np049935+