| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3251688
Max Phase: Preclinical
Molecular Formula: C15H22N2O4
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C15H22N2O4/c1-2-6-12(15(20)21)17-14(19)13(18)11(16)9-10-7-4-3-5-8-10/h3-5,7-8,11-13,18H,2,6,9,16H2,1H3,(H,17,19)(H,20,21)/t11-,12+,13+/m1/s1
Standard InChI Key: NNNBTEXVYNDCLO-AGIUHOORSA-N
Associated Targets(non-human)
Aminopeptidase B 89 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: 294.35 | Molecular Weight (Monoisotopic): 294.1580 | AlogP: 0.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.65 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.67 | CX Basic pKa: 8.35 | CX LogP: -1.39 | CX LogD: -1.43 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: 0.33 |
References
| 1. Nishizawa R, Saino T, Takita T, Suda H, Aoyagi T.. (1977) Synthesis and structure-activity relationships of bestatin analogues, inhibitors of aminopeptidase B., 20 (4): [PMID:850237] [10.1021/jm00214a010] |
Source
Source(1):