| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091639
Max Phase: Preclinical
Molecular Formula: C31H40N5NaO8
Molecular Weight: 611.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCNC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](OCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)(C(=O)[O-])C[C@H](O)[C@H]1NC(C)=O.[Na+]
Standard InChI: InChI=1S/C31H41N5O8.Na/c1-3-14-32-18-26(39)28(40)29-27(33-20(2)37)25(38)17-31(44-29,30(41)42)43-16-7-15-36-19-24(34-35-36)23-12-10-22(11-13-23)21-8-5-4-6-9-21;/h4-6,8-13,19,25-29,32,38-40H,3,7,14-18H2,1-2H3,(H,33,37)(H,41,42);/q;+1/p-1/t25-,26+,27+,28+,29+,31+;/m0./s1
Standard InChI Key: SESULDVHSIZAKN-FNMRHSTNSA-M
Associated Targets(Human)
Sialic acid-binding Ig-like lectin 7 83 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: 611.70 | Molecular Weight (Monoisotopic): 611.2955 | AlogP: 1.18 | #Rotatable Bonds: 15 |
| Polar Surface Area: 188.29 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.01 | CX Basic pKa: 9.65 | CX LogP: -0.60 | CX LogD: -0.60 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: -0.11 |
References
| 1. Prescher H, Frank M, Gütgemann S, Kuhfeldt E, Schweizer A, Nitschke L, Watzl C, Brossmer R.. (2017) Design, Synthesis, and Biological Evaluation of Small, High-Affinity Siglec-7 Ligands: Toward Novel Inhibitors of Cancer Immune Evasion., 60 (3): [PMID:28103033] [10.1021/acs.jmedchem.6b01111] |
Source
Source(1):