| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125967
Max Phase: Preclinical
Molecular Formula: C18H16N2O6
Molecular Weight: 356.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H16N2O6/c1-2-25-18(22)16-15(11-5-3-4-6-13(11)20(23)24)12-8-7-10(21)9-14(12)26-17(16)19/h3-9,15,21H,2,19H2,1H3
Standard InChI Key: KAOXCRMXOXAWJO-UHFFFAOYSA-N
Associated Targets(Human)
Cystinyl aminopeptidase 313 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: 356.33 | Molecular Weight (Monoisotopic): 356.1008 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -0.53 |
References
| 1. Mountford SJ, Albiston AL, Charman WN, Ng L, Holien JK, Parker MW, Nicolazzo JA, Thompson PE, Chai SY.. (2014) Synthesis, structure-activity relationships and brain uptake of a novel series of benzopyran inhibitors of insulin-regulated aminopeptidase., 57 (4): [PMID:24471437] [10.1021/jm401540f] |
Source
Source(1):