| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303773
Max Phase: Preclinical
Molecular Formula: C22H26O8
Molecular Weight: 418.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cc1cccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)c1
Standard InChI: InChI=1S/C22H26O8/c1-28-18(24)10-13-4-2-6-15(8-13)16-7-3-5-14(9-16)12-29-22-21(27)20(26)19(25)17(11-23)30-22/h2-9,17,19-23,25-27H,10-12H2,1H3/t17-,19-,20-,21+,22+/m1/s1
Standard InChI Key: KAKLSZJCDZGUJL-IWTFSIHTSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 418.44 | Molecular Weight (Monoisotopic): 418.1628 | AlogP: 0.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 0.99 |
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):