| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3251703
Max Phase: Preclinical
Molecular Formula: C16H23ClN2O4
Molecular Weight: 342.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)C(O)C(N)Cc1ccc(Cl)cc1)C(=O)O
Standard InChI: InChI=1S/C16H23ClN2O4/c1-9(2)7-13(16(22)23)19-15(21)14(20)12(18)8-10-3-5-11(17)6-4-10/h3-6,9,12-14,20H,7-8,18H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,14?/m0/s1
Standard InChI Key: QOAZZKLGKZIHIQ-MOKVOYLWSA-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: 342.82 | Molecular Weight (Monoisotopic): 342.1346 | AlogP: 1.19 | #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: 3.62 | CX Basic pKa: 8.34 | CX LogP: -0.50 | CX LogD: -0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 0.12 |
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):