| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220594
Max Phase: Preclinical
Molecular Formula: C23H39N3O7
Molecular Weight: 469.58
Associated Items:
Representations
Canonical SMILES: C=COC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C23H39N3O7/c1-8-31-19(28)17-13-11-15-26(17)18(27)16(25-21(30)33-23(5,6)7)12-9-10-14-24-20(29)32-22(2,3)4/h8,16-17H,1,9-15H2,2-7H3,(H,24,29)(H,25,30)/t16-,17-/m0/s1
Standard InChI Key: CJSFJMLQENUVKX-IRXDYDNUSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 469.58 | Molecular Weight (Monoisotopic): 469.2788 | AlogP: 3.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.29 | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -0.27 |
References
| 1. Vivesh, Kaur B, Jaglan S, Rani S, Batra Y, Singh P.. (2022) Proline based rationally designed peptide esters against dipeptidyl peptidase-4: Highly potent anti-diabetic agents., 76 [PMID:36209967] [10.1016/j.bmcl.2022.129018] |
Source
Source(1):