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name Structure Reference Source Properties Activities Metabolism

Cyclo-(L-Trp-L-Tyr), (C) Cyclo-(L- Trp-L-Ile), (D) Cyclo-(L-Trp-L-Leu)

AlkaPlorer ID: AK050754

Synonym: None

IUPAC Name: (3S,6S)-3-[(4-hydroxyphenyl)methyl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione

Structure

SMILES: OC1=N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=N[C@H]1CC1=CC=C(O)C=C1

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InChI: InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1

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InChIKey: ZJDMXAAEAVGGSK-ROUUACIJSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Comamonas testosteroni Comamonas Comamonadaceae Burkholderiales Betaproteobacteria Pseudomonadota None Bacteria

Properties Information

Molecule Weight: 349.3900000000001

TPSA？: 101.2

MolLogP？: 3.3225000000000016

Number of H-Donors: 4

Number of H-Acceptors: 3

RingCount: 4

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 Calpain 1 Inhibition 0.0 % 10.1016/j.bmcl.2005.04.031
Homo sapiens K562 IC50 100000.0 nM 10.1016/j.bmcl.2012.04.119

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005288 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1>>C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O enzymemap_39869
AKRT005289 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1>>CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O enzymemap_39832
AKRT005290 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1>>CC(C)=CCc1cccc2[nH]cc(C[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)c12 enzymemap_40454
AKRT005291 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1ccc(O)cc1>>CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)c[nH]c12 enzymemap_39881
AKRT005294 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12>>C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O None
AKRT005295 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12>>CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O None
AKRT005296 CC(C)=CCOP(=O)(O)OP(=O)(O)O.O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12>>CC(C)=CCc1cccc2c(C[C@@H]3NC(=O)[C@H](Cc4ccc(O)cc4)NC3=O)c[nH]c12 None