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(3S,6S)-3-((1H-indol-3-yl)-methyl)-6-(O-(beta-D-Galactopyranosyl))piperazine-2,5-dione ID: ALA5188209
Chembl Id: CHEMBL5188209
PubChem CID: 168279968
Max Phase: Preclinical
Molecular Formula: C20H25N3O8
Molecular Weight: 435.43
Associated Items:
Names and Identifiers Canonical SMILES: O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C20H25N3O8/c24-7-14-15(25)16(26)17(27)20(31-14)30-8-13-19(29)22-12(18(28)23-13)5-9-6-21-11-4-2-1-3-10(9)11/h1-4,6,12-17,20-21,24-27H,5,7-8H2,(H,22,29)(H,23,28)/t12-,13-,14+,15-,16-,17+,20+/m0/s1
Standard InChI Key: WJQOAYZKXOJQHQ-TURUBQNYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 435.43Molecular Weight (Monoisotopic): 435.1642AlogP: -2.49#Rotatable Bonds: 6Polar Surface Area: 173.37Molecular Species: NEUTRALHBA: 8HBD: 7#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.53CX Basic pKa: ┄CX LogP: -2.14CX LogD: -2.14Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.26Np Likeness Score: 1.51
References 1. Wang Y, Pan L, Li L, Cao R, Zheng Q, Xu Z, Wu CJ, Zhu H.. (2022) Glycosylation increases the anti-QS as well as anti-biofilm and anti-adhesion ability of the cyclo (L-Trp-L-Ser) against Pseudomonas aeruginosa., 238 [PMID:35605361 ] [10.1016/j.ejmech.2022.114457 ]