| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303953
Max Phase: Preclinical
Molecular Formula: C20H21NO6
Molecular Weight: 371.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CCc1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1
Standard InChI: InChI=1S/C20H21NO6/c21-9-8-12-4-3-5-13(10-12)14-6-1-2-7-15(14)26-20-19(25)18(24)17(23)16(11-22)27-20/h1-7,10,16-20,22-25H,8,11H2/t16-,17-,18-,19+,20+/m1/s1
Standard InChI Key: DPOOHZIGCIUSOW-UEDWAMCQSA-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: 371.39 | Molecular Weight (Monoisotopic): 371.1369 | AlogP: 0.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 0.74 | CX LogD: 0.74 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: 0.97 |
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):