| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2303946
Max Phase: Preclinical
Molecular Formula: C22H24O9
Molecular Weight: 432.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)c1ccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C22H24O9/c23-11-17-19(27)20(28)21(29)22(31-17)30-16-4-2-1-3-14(16)12-5-7-13(8-6-12)15(24)9-10-18(25)26/h1-8,17,19-23,27-29H,9-11H2,(H,25,26)/t17-,19-,20-,21+,22+/m1/s1
Standard InChI Key: DVJGIQDOGTVUDS-IWTFSIHTSA-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: 432.43 | Molecular Weight (Monoisotopic): 432.1420 | AlogP: 0.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.75 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: | CX LogP: 0.43 | CX LogD: -2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: 0.99 |
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):