| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303765
Max Phase: Preclinical
Molecular Formula: C23H28O9
Molecular Weight: 448.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc(C)c1OCC(=O)O
Standard InChI: InChI=1S/C23H28O9/c1-12-6-16(7-13(2)22(12)30-11-18(25)26)15-5-3-4-14(8-15)10-31-23-21(29)20(28)19(27)17(9-24)32-23/h3-8,17,19-21,23-24,27-29H,9-11H2,1-2H3,(H,25,26)/t17-,19-,20-,21+,23+/m1/s1
Standard InChI Key: ZSFPQDLWNYJTDP-WKALQJFBSA-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: 448.47 | Molecular Weight (Monoisotopic): 448.1733 | AlogP: 0.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 145.91 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: -1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.76 |
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):