Molecule

Diplamine

AlkaPlorer ID: AK035399

Synonym: None

IUPAC Name: N-[2-(11-methylsulfanyl-12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]acetamide

SMILES: CSC1=C(CCN=C(C)O)C2=NC3=CC=CC=C3C3=CC=NC(=C23)C1=O

InChI: InChI=1S/C20H17N3O2S/c1-11(24)21-9-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-10-22-18(16)19(25)20(14)26-2/h3-7,10H,8-9H2,1-2H3,(H,21,24)

InChIKey: VAGAHQGPIKRLLK-UHFFFAOYSA-N

PubChem CID: 180207

CAS: 123794-30-9

LOTUS: LTS0095150

SuperNatural Ⅲ: SN0384891

NPASS: NPC255909

COCONUT: CNP0385379

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Lissoclinum	Didemnidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota
None	Cystodytes	Polycitoridae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota
None	Diplosoma	Aizoaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Lissoclinum	Didemnidae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota
None	Cystodytes	Polycitoridae	Aplousobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota

Molecule Weight: 363.4420000000002

TPSA？: 75.44

MolLogP？: 4.419900000000004

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 4

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	DNA topoisomerase II	IC90	9200.0	nM	10.1021/jm00048a017
Homo sapiens	HCT-116	IC50	1400.0	nM	10.1021/jm00048a017
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	6.18	ug.mL-1	10.1016/j.ejmech.2022.114173
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	17000.0	nM	10.1016/j.ejmech.2011.12.029
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	17000.0	nM	10.1016/j.ejmech.2017.06.005
None	ADMET	IC50	71200.0	nM	10.1021/jm00048a017
None	NON-PROTEIN TARGET	Ratio	1.0	None	10.1021/jm00048a017
None	Unchecked	K	21.0	uM	10.1021/jm00048a017