Molecule

Cyclopeptine; (±)-form

AlkaPlorer ID: AK293748

Synonym: None

IUPAC Name: 3-benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione

SMILES: CN1C(=O)C2=CC=CC=C2NC(=O)C1CC1=CC=CC=C1

InChI: InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)

InChIKey: KSQNKZMAMGACTL-UHFFFAOYSA-N

PubChem CID: 15649435

CAS: 50886-63-0

COCONUT: CNP0255503.2

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Penicillium expansum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Penicillium cyclopium	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
Penicillium puberulum	Penicillium	Aspergillaceae	Eurotiales	Eurotiomycetes	Ascomycota	Fungi	Eukaryota
None	Myrothecium	Stachybotryaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota

Molecule Weight: 280.327

TPSA？: 49.41

MolLogP？: 2.322

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	0.8	nM	None
Homo sapiens	DNA polymerase iota	Potency	891.3	nM	None
Homo sapiens	FAD-linked sulfhydryl oxidase ALR	AC50	3261.0	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	11689.1	nM	None