| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2303942
Max Phase: Preclinical
Molecular Formula: C20H22O9
Molecular Weight: 406.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
Standard InChI: InChI=1S/C20H22O9/c21-9-15-17(24)18(25)19(26)20(29-15)28-14-7-2-1-6-13(14)11-4-3-5-12(8-11)27-10-16(22)23/h1-8,15,17-21,24-26H,9-10H2,(H,22,23)/t15-,17-,18-,19+,20+/m1/s1
Standard InChI Key: LJEJIHGYRGXSPM-XLSIIYIISA-N
Associated Targets(Human)
Selectin E 659 Activities
P-selectin 551 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Leukocyte adhesion molecule-1 35 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 406.39 | Molecular Weight (Monoisotopic): 406.1264 | AlogP: 0.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 145.91 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.63 | CX Basic pKa: | CX LogP: 0.37 | CX LogD: -2.96 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: 0.85 |
References
| 1. Kogan TP, Dupré B, Keller KM, Scott IL, Bui H, Market RV, Beck PJ, Voytus JA, Revelle BM, Scott D.. (1995) Rational design and synthesis of small molecule, non-oligosaccharide selectin inhibitors: (alpha-D-mannopyranosyloxy)biphenyl-substituted carboxylic acids., 38 (26): [PMID:8544173] [10.1021/jm00026a004] |
Source
Source(1):