| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4554703
Max Phase: Preclinical
Molecular Formula: C128H188N28O36
Molecular Weight: 2695.07
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)nn3)nn1)C2
Standard InChI: InChI=1S/C128H188N28O36/c1-125(2,3)85-49-77-45-79-51-86(126(4,5)6)53-81(118(79)182-42-26-38-150-58-90(130-138-150)66-154(178)102(162)30-18-14-22-34-146-62-94(134-142-146)74-186-122-114(174)110(170)106(166)98(70-158)190-122)47-83-55-88(128(10,11)12)56-84(120(83)184-44-28-40-152-60-92(132-140-152)68-156(180)104(164)32-20-16-24-36-148-64-96(136-144-148)76-188-124-116(176)112(172)108(168)100(72-160)192-124)48-82-54-87(127(7,8)9)52-80(119(82)183-43-27-39-151-59-91(131-139-151)67-155(179)103(163)31-19-15-23-35-147-63-95(135-143-147)75-187-123-115(175)111(171)107(167)99(71-159)191-123)46-78(50-85)117(77)181-41-25-37-149-57-89(129-137-149)65-153(177)101(161)29-17-13-21-33-145-61-93(133-141-145)73-185-121-113(173)109(169)105(165)97(69-157)189-121/h49-64,97-100,105-116,121-124,157-160,165-180H,13-48,65-76H2,1-12H3/t97-,98-,99-,100-,105-,106-,107-,108-,109+,110+,111+,112+,113+,114+,115+,116+,121+,122+,123+,124+/m1/s1
Standard InChI Key: KWUKMWCAXFKKIK-DRUGFRRLSA-N
Associated Targets(Human)
C-type lectin domain family 4 member M 115 Activities
Associated Targets(non-human)
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fucose-binding lectin PA-IIL 188 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Human betaherpesvirus 5 5122 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Properties
| Molecular Weight: 2695.07 | Molecular Weight (Monoisotopic): 2693.3741 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Taouai M, Chakroun K, Sommer R, Michaud G, Giacalone D, Ben Maaouia MA, Vallin-Butruille A, Mathiron D, Abidi R, Darbre T, Cragg PJ, Mullié C, Reymond JL, O'Toole GA, Benazza M.. (2019) Glycocluster Tetrahydroxamic Acids Exhibiting Unprecedented Inhibition of Pseudomonas aeruginosa Biofilms., 62 (17): [PMID:31449405] [10.1021/acs.jmedchem.9b00481] |
| 2. Chakroun K, Taouai M, Porkolab V, Luczkowiak J, Sommer R, Cheneau C, Mathiron D, Ben Maaouia MA, Pilard S, Abidi R, Mullié C, Fieschi F, Cragg PJ, Halary F, Delgado R, Benazza M.. (2021) Low-Valent Calix[4]arene Glycoconjugates Based on Hydroxamic Acid Bearing Linkers as Potent Inhibitors in a Model of Ebola Virus Cis-Infection and HCMV-gB-Recombinant Glycoprotein Interaction with MDDC Cells by Blocking DC-SIGN., 64 (19.0): [PMID:34524803] [10.1021/acs.jmedchem.1c00818] |
Source
Source(1):