| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271830
Max Phase: Preclinical
Molecular Formula: C19H21NO6
Molecular Weight: 359.38
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc2cc(OCC(=O)N3CCCCC3)c(=O)oc2c1
Standard InChI: InChI=1S/C19H21NO6/c1-2-24-18(22)14-7-6-13-10-16(19(23)26-15(13)11-14)25-12-17(21)20-8-4-3-5-9-20/h6-7,10-11H,2-5,8-9,12H2,1H3
Standard InChI Key: PKRHYBGRAPOPTE-UHFFFAOYSA-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: 359.38 | Molecular Weight (Monoisotopic): 359.1369 | AlogP: 2.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.60 | Np Likeness Score: -0.65 |
References
| 1. Kumar S, Mittal A, Mittal A.. (2021) A review upon medicinal perspective and designing rationale of DPP-4 inhibitors., 46 [PMID:34428715] [10.1016/j.bmc.2021.116354] |
Source
Source(1):