| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350417
Max Phase: Preclinical
Molecular Formula: C44H83N3O11
Molecular Weight: 830.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
Standard InChI: InChI=1S/C44H83N3O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(29-27-25-23-21-19-17-15-13-11-9-7-5-2)40(53)47-35(32-57-44-39(52)37(50)38(51)43(56)58-44)42(55)46-34(41(54)45-3)30-31-36(48)49/h33-35,37-39,43-44,50-52,56H,4-32H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)(H,48,49)/t34-,35+,37-,38-,39-,43+,44+/m0/s1
Standard InChI Key: MAIKFWYXJTYNCE-WWIAWJRRSA-N
Associated Targets(Human)
Selectin E 659 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: 830.16 | Molecular Weight (Monoisotopic): 829.6028 | AlogP: 6.14 | #Rotatable Bonds: 37 |
| Polar Surface Area: 223.98 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 3.94 | CX Basic pKa: | CX LogP: 8.02 | CX LogD: 4.83 |
| Aromatic Rings: 0 | Heavy Atoms: 58 | QED Weighted: 0.03 | Np Likeness Score: 0.62 |
References
| 1. Hiramatsu Y, Moriyama H, Kiyoi T, Tsukida T, Inoue Y, Kondo H.. (1998) Studies on selectin blockers. 6. Discovery of homologous fucose sugar unit necessary for E-selectin binding., 41 (13): [PMID:9632363] [10.1021/jm9707481] |
Source
Source(1):