| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303774
Max Phase: Preclinical
Molecular Formula: C23H26O9
Molecular Weight: 446.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)c1ccc(-c2cccc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c2)cc1
Standard InChI: InChI=1S/C23H26O9/c24-11-18-20(28)21(29)22(30)23(32-18)31-12-13-2-1-3-16(10-13)14-4-6-15(7-5-14)17(25)8-9-19(26)27/h1-7,10,18,20-24,28-30H,8-9,11-12H2,(H,26,27)/t18-,20-,21-,22+,23+/m1/s1
Standard InChI Key: NRTTYZCYQDVOFD-FXILAVBZSA-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: 446.45 | Molecular Weight (Monoisotopic): 446.1577 | AlogP: 0.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 153.75 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 0.46 | CX LogD: -2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: 0.85 |
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):