| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3251693
Max Phase: Preclinical
Molecular Formula: C18H27N3O5
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C18H27N3O5/c1-11(2)8-14(17(25)20-10-15(22)23)21-18(26)16(24)13(19)9-12-6-4-3-5-7-12/h3-7,11,13-14,16,24H,8-10,19H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)/t13-,14+,16+/m1/s1
Standard InChI Key: YZYINLNFHHFSFG-YCPHGPKFSA-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: 365.43 | Molecular Weight (Monoisotopic): 365.1951 | AlogP: -0.35 | #Rotatable Bonds: 10 |
| Polar Surface Area: 141.75 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 8.35 | CX LogP: -2.20 | CX LogD: -2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: 0.25 |
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):