ID: ALA5286552
Chembl Id: CHEMBL5286552
Max Phase: Preclinical
Molecular Formula: C11H17NO6
Molecular Weight: 259.26
Associated Items:
Canonical SMILES: C#CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
Standard InChI: InChI=1S/C11H17NO6/c1-3-4-17-11-8(12-6(2)14)10(16)9(15)7(5-13)18-11/h1,7-11,13,15-16H,4-5H2,2H3,(H,12,14)/t7-,8+,9-,10-,11+/m1/s1
Standard InChI Key: LNFVQZQJEGUHLW-QGKZMRNZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 259.26 | Molecular Weight (Monoisotopic): 259.1056 | AlogP: -2.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.19 | CX Basic pKa: ┄ | CX LogP: -2.35 | CX LogD: -2.35 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: 1.15 |
| 1. Cramer J.. (2021) Medicinal chemistry of the myeloid C-type lectin receptors Mincle, Langerin, and DC-SIGN., 12 (12.0): [PMID:35024612] [10.1039/D1MD00238D] |
Source(1):
