| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236408
Max Phase: Preclinical
Molecular Formula: C13H9N3O5
Molecular Weight: 287.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
Standard InChI: InChI=1S/C13H9N3O5/c17-13-6-5-12(16(20)21)7-9(13)8-14-10-1-3-11(4-2-10)15(18)19/h1-8,17H/b14-8+
Standard InChI Key: HCJNPFBSKRVERC-RIYZIHGNSA-N
Associated Targets(non-human)
Acidic alpha-glucosidase 551 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: 287.23 | Molecular Weight (Monoisotopic): 287.0542 | AlogP: 2.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.87 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.98 | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -1.15 |
References
| 1. Misra S, Pandeya KB, Tiwari AK, Ali AZ, Saradamani T, Agawane SB, Madhusudana K. (2011) Antihyperglycemic, -glucosidase inhibitory and DPPH free radical scavenging activity of 5-bromosalicylaldehyde and schiff bases, 20 (9): [10.1007/s00044-010-9377-3] |
Source
Source(1):