| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267229
Max Phase: Preclinical
Molecular Formula: C18H23F3N4
Molecular Weight: 352.40
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCn1cc(C2CCCCC2)nn1)Cc1cc(F)c(F)cc1F
Standard InChI: InChI=1S/C18H23F3N4/c19-15-10-17(21)16(20)9-13(15)8-14(22)6-7-25-11-18(23-24-25)12-4-2-1-3-5-12/h9-12,14H,1-8,22H2/t14-/m0/s1
Standard InChI Key: YYLDMRXQKLZFDX-AWEZNQCLSA-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: 352.40 | Molecular Weight (Monoisotopic): 352.1875 | AlogP: 3.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.73 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.83 | CX LogP: 4.03 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -1.18 |
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):