ID: ALA1761665
Chembl Id: CHEMBL1761665
PubChem CID: 21027075
Max Phase: Preclinical
Molecular Formula: C14H19NO7
Molecular Weight: 313.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C14H19NO7/c1-7(17)15-8-2-4-9(5-3-8)21-14-13(20)12(19)11(18)10(6-16)22-14/h2-5,10-14,16,18-20H,6H2,1H3,(H,15,17)/t10-,11-,12+,13-,14+/m1/s1
Standard InChI Key: DCCJHZKQNIFNNA-RGDJUOJXSA-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: 313.31 | Molecular Weight (Monoisotopic): 313.1162 | AlogP: -1.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: -1.36 | CX LogD: -1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.99 |
| 1. Park S, Hyun S, Do SI, Yu J.. (2011) Selective α-glucosidase substrates and inhibitors containing short aromatic peptidyl moieties., 21 (8): [PMID:21397496] [10.1016/j.bmcl.2011.02.062] |
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