| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125965
Max Phase: Preclinical
Molecular Formula: C17H16N2O4
Molecular Weight: 312.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccn1
Standard InChI: InChI=1S/C17H16N2O4/c1-2-22-17(21)15-14(12-5-3-4-8-19-12)11-7-6-10(20)9-13(11)23-16(15)18/h3-9,14,20H,2,18H2,1H3
Standard InChI Key: ZYJVKFOXQNKYES-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: 312.33 | Molecular Weight (Monoisotopic): 312.1110 | AlogP: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.33 | CX Basic pKa: 2.41 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.48 |
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):