ID: ALA4068200
Chembl Id: CHEMBL4068200
PubChem CID: 137631793
Max Phase: Preclinical
Molecular Formula: C17H28O10S
Molecular Weight: 424.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H]1C[C@H](OC)[C@@H](S[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C[C@@H]1C(=O)OC
Standard InChI: InChI=1S/C17H28O10S/c1-24-9-4-7(15(22)25-2)8(16(23)26-3)5-11(9)28-17-14(21)13(20)12(19)10(6-18)27-17/h7-14,17-21H,4-6H2,1-3H3/t7-,8-,9-,10+,11-,12+,13-,14-,17+/m0/s1
Standard InChI Key: SMFIRFZRNLSYBA-IVSKRZMWSA-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: Small molecule | 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: 424.47 | Molecular Weight (Monoisotopic): 424.1403 | AlogP: -1.72 | #Rotatable Bonds: 6 |
| Polar Surface Area: 151.98 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.48 | CX Basic pKa: ┄ | CX LogP: -1.76 | CX LogD: -1.76 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: 1.09 |
| 1. Tamburrini A, Achilli S, Vasile F, Sattin S, Vivès C, Colombo C, Fieschi F, Bernardi A.. (2017) Facile access to pseudo-thio-1,2-dimannoside, a new glycomimetic DC-SIGN antagonist., 25 (19): [PMID:28389114] [10.1016/j.bmc.2017.03.046] |
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