| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA37284
Max Phase: Preclinical
Molecular Formula: C39H50N2O7
Molecular Weight: 658.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Oc2cccc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C39H50N2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-36(42)40-32-24-21-29(22-25-32)37(43)41-34-28-31(39(46)47)23-26-35(34)48-33-19-17-18-30(27-33)38(44)45/h17-19,21-28H,2-16,20H2,1H3,(H,40,42)(H,41,43)(H,44,45)(H,46,47)
Standard InChI Key: WHYWFKCKXNARAB-UHFFFAOYSA-N
Associated Targets(non-human)
Selectin E 24 Activities
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: 658.84 | Molecular Weight (Monoisotopic): 658.3618 | AlogP: 10.33 | #Rotatable Bonds: 23 |
| Polar Surface Area: 142.03 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 10.49 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.07 | Np Likeness Score: -0.69 |
References
| 1. Hiramatsu Y, Tsukida T, Nakai Y, Inoue Y, Kondo H.. (2000) Study on selectin blocker. 8. Lead discovery of a non-sugar antagonist using a 3D-pharmacophore model., 43 (8): [PMID:10780903] [10.1021/jm990342j] |
Source
Source(1):