| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125959
Max Phase: Preclinical
Molecular Formula: C18H18N2O4
Molecular Weight: 326.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(N)Oc2cc(OC)ccc2C1c1cccnc1
Standard InChI: InChI=1S/C18H18N2O4/c1-3-23-18(21)16-15(11-5-4-8-20-10-11)13-7-6-12(22-2)9-14(13)24-17(16)19/h4-10,15H,3,19H2,1-2H3
Standard InChI Key: UHLSWLMOHAHRCV-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: 326.35 | Molecular Weight (Monoisotopic): 326.1267 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.84 | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -0.74 |
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):