| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1254688
Max Phase: Preclinical
Molecular Formula: C12H14N2O10
Molecular Weight: 346.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C12H14N2O10/c15-4-8-9(16)10(17)11(18)12(24-8)23-7-2-1-5(13(19)20)3-6(7)14(21)22/h1-3,8-12,15-18H,4H2/t8-,9-,10+,11+,12+/m1/s1
Standard InChI Key: XAJUPNGKLHFUED-GCHJQGSQSA-N
Associated Targets(non-human)
GH92 alpha-mannosidase 372 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: 346.25 | Molecular Weight (Monoisotopic): 346.0648 | AlogP: -1.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 185.66 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: -0.72 | CX LogD: -0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.37 | Np Likeness Score: 0.79 |
References
| 1. Zhu Y, Suits MD, Thompson AJ, Chavan S, Dinev Z, Dumon C, Smith N, Moremen KW, Xiang Y, Siriwardena A, Williams SJ, Gilbert HJ, Davies GJ.. (2010) Mechanistic insights into a Ca2+-dependent family of alpha-mannosidases in a human gut symbiont., 6 (2): [PMID:20081828] [10.1038/nchembio.278] |
Source
Source(1):