| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266987
Max Phase: Preclinical
Molecular Formula: C19H29F3N4O5
Molecular Weight: 336.44
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1CCCN1C(=O)CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C17H28N4O3.C2HF3O2/c1-17(2,10-13(22)21-9-5-7-14(21)24-3)15(19)16(23)20-8-4-6-12(20)11-18;3-2(4,5)1(6)7/h12,14-15H,4-10,19H2,1-3H3;(H,6,7)/t12-,14+,15+;/m0./s1
Standard InChI Key: JYAFNTLJDGYONR-SQFLUBDYSA-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: 336.44 | Molecular Weight (Monoisotopic): 336.2161 | AlogP: 0.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.00 | CX LogP: -0.30 | CX LogD: -1.00 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: 0.13 |
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):