| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2303772
Max Phase: Preclinical
Molecular Formula: C19H22O7
Molecular Weight: 362.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@H](OCc2cccc(-c3cccc(O)c3)c2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H22O7/c20-9-15-16(22)17(23)18(24)19(26-15)25-10-11-3-1-4-12(7-11)13-5-2-6-14(21)8-13/h1-8,15-24H,9-10H2/t15-,16-,17-,18+,19+/m1/s1
Standard InChI Key: FVAAMYGOZICVQT-QQXKLLMISA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Selectin E 24 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: 362.38 | Molecular Weight (Monoisotopic): 362.1366 | AlogP: 0.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: 1.37 |
References
| 1. Dupre B, Bui H, Scott IL, Market RV, Keller KM, Beck PJ, Kogan TP. (1996) Glycomimetic selectin inhibitors: (-D-mannopyranosyloxy)methylbiphenyls, 6 (5): [10.1016/0960-894X(96)00071-6] |
Source
Source(1):