ID: ALA4577971
Chembl Id: CHEMBL4577971
PubChem CID: 155565086
Max Phase: Preclinical
Molecular Formula: C25H48O8
Molecular Weight: 476.65
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCC(CCCCCCCCCCC(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C25H48O8/c1-3-4-5-12-15-19(32-25-24(30)23(29)22(28)20(18-26)33-25)16-13-10-8-6-7-9-11-14-17-21(27)31-2/h19-20,22-26,28-30H,3-18H2,1-2H3/t19?,20-,22-,23+,24+,25-/m1/s1
Standard InChI Key: OCHCZOJTXFITAC-AOMNDINISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 476.65 | Molecular Weight (Monoisotopic): 476.3349 | AlogP: 3.22 | #Rotatable Bonds: 19 |
| Polar Surface Area: 125.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.21 | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: 1.34 |
| 1. Van Huy L, Tanaka C, Imai T, Yamasaki S, Miyamoto T.. (2019) Synthesis of 12-O-Mono- and Diglycosyl-oxystearates, a New Class of Agonists for the C-type Lectin Receptor Mincle., 10 (1): [PMID:30655945] [10.1021/acsmedchemlett.8b00413] |
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