| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5220474
Max Phase: Preclinical
Molecular Formula: C23H26N2O5
Molecular Weight: 410.47
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C23H26N2O5/c1-29-22(27)20-13-8-14-25(20)21(26)19(15-17-9-4-2-5-10-17)24-23(28)30-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,24,28)/t19-,20-/m0/s1
Standard InChI Key: UKSHMMNPSXEPKW-PMACEKPBSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Cytochrome P450 3A4 53859 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 410.47 | Molecular Weight (Monoisotopic): 410.1842 | AlogP: 2.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.41 |
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):