| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3215416
Max Phase: Preclinical
Molecular Formula: C23H25NO11
Molecular Weight: 491.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@@H](NC(=O)c1cccc(-c2ccccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1)C(=O)O
Standard InChI: InChI=1S/C23H25NO11/c25-10-16-18(28)19(29)20(30)23(35-16)34-15-7-2-1-6-13(15)11-4-3-5-12(8-11)21(31)24-14(22(32)33)9-17(26)27/h1-8,14,16,18-20,23,25,28-30H,9-10H2,(H,24,31)(H,26,27)(H,32,33)/t14-,16-,18-,19-,20+,23+/m1/s1
Standard InChI Key: MRVMNIAEVMQYAZ-AFSWSCEWSA-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: 491.45 | Molecular Weight (Monoisotopic): 491.1428 | AlogP: -0.81 | #Rotatable Bonds: 9 |
| Polar Surface Area: 203.08 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.34 | CX Basic pKa: | CX LogP: -0.47 | CX LogD: -6.03 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.23 | Np Likeness Score: 0.80 |
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):