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name Structure Reference Source Properties Activities Metabolism

2,5-Piperazinedione, 3-(1H-indol-3-ylmethyl)-6-methyl-, (3S,6S)-

AlkaPlorer ID: AK011847

Synonym: 'L-Alanyl-L-tryptophan anhydride', '', '26384-48-5', '17079-37-7', '22839-22-1', '22839-21-0', '2,5-Piperazinedione, 3-(1H-indol-3-ylmethyl)-6-methyl-, (3S,6S)-', '22839-23-2'

IUPAC Name: (3R,6S)-3-(1H-indol-3-ylmethyl)-6-methylpiperazine-2,5-dione

Structure

SMILES: C[C@@H]1N=C(O)[C@@H](CC2=CNC3=CC=CC=C23)N=C1O

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InChI: InChI=1S/C14H15N3O2/c1-8-13(18)17-12(14(19)16-8)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15H,6H2,1H3,(H,16,19)(H,17,18)/t8-,12+/m0/s1

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InChIKey: VDMMFAOUINDEGC-QPUJVOFHSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Aspergillus chevalieri Aspergillus Aspergillaceae Eurotiales Eurotiomycetes Ascomycota Fungi Eukaryota

Properties Information

Molecule Weight: 257.293

TPSA？: 80.97

MolLogP？: 2.3941

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A2780 IC50 100000.0 nM 10.1016/j.bmcl.2012.04.119
Homo sapiens K562 IC50 100000.0 nM 10.1016/j.bmcl.2012.04.119

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005211 CC(C)=CCOP(=O)(O)OP(=O)(O)O.C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O>>CC(C)=CCc1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H](C)NC1=O None
AKRT005212 CC(C)=CCOP(=O)(O)OP(=O)(O)O.C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O>>CC(C)=CCc1cccc2c(C[C@H]3NC(=O)[C@H](C)NC3=O)c[nH]c12 None
AKRT013014 C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>CC(C)=CCc1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H](C)NC1=O enzymemap_39821
AKRT013015 C[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.CC(C)=CCOP(=O)(O)OP(=O)(O)O>>CC(C)=CCc1cccc2c(C[C@H]3NC(=O)[C@H](C)NC3=O)c[nH]c12 enzymemap_39872