| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125963
Max Phase: Preclinical
Molecular Formula: C18H17N3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1
Standard InChI: InChI=1S/C18H17N3O2/c1-21(2)12-5-3-11(4-6-12)17-14-8-7-13(22)9-16(14)23-18(20)15(17)10-19/h3-9,17,22H,20H2,1-2H3
Standard InChI Key: JXZIXFRUSHDGMU-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: 307.35 | Molecular Weight (Monoisotopic): 307.1321 | AlogP: 2.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 4.86 | CX LogP: 2.84 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | 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):