| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303770
Max Phase: Preclinical
Molecular Formula: C20H22O8
Molecular Weight: 390.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)c1
Standard InChI: InChI=1S/C20H22O8/c21-9-15-16(22)17(23)18(24)20(28-15)27-10-11-3-1-4-12(7-11)13-5-2-6-14(8-13)19(25)26/h1-8,15-18,20-24H,9-10H2,(H,25,26)/t15-,16-,17-,18+,20+/m1/s1
Standard InChI Key: XTCKFBTYNZRYEP-KLBVCGFUSA-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: 390.39 | Molecular Weight (Monoisotopic): 390.1315 | AlogP: 0.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.68 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: | CX LogP: 0.74 | CX LogD: -2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: 1.00 |
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):