| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2303945
Max Phase: Preclinical
Molecular Formula: C19H20O8
Molecular Weight: 376.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C19H20O8/c20-9-14-15(21)16(22)17(23)19(27-14)26-13-4-2-1-3-12(13)10-5-7-11(8-6-10)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16-,17+,19+/m1/s1
Standard InChI Key: DINMSXVAKLOXIQ-RXYDEIHYSA-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 |
|---|
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: 376.36 | Molecular Weight (Monoisotopic): 376.1158 | AlogP: 0.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 136.68 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.01 | CX Basic pKa: | CX LogP: 0.71 | CX LogD: -2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: 1.18 |
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):