| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270099
Max Phase: Preclinical
Molecular Formula: C14H17FN4O
Molecular Weight: 276.31
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(N)cc1
Standard InChI: InChI=1S/C14H17FN4O/c15-10-6-12(7-16)19(8-10)14(20)13(18)5-9-1-3-11(17)4-2-9/h1-4,10,12-13H,5-6,8,17-18H2/t10-,12-,13-/m0/s1
Standard InChI Key: LZUBFEWJFXQANE-DRZSPHRISA-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: 276.31 | Molecular Weight (Monoisotopic): 276.1386 | AlogP: 0.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: -0.21 | CX LogD: -0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | 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):