| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5269848
Max Phase: Preclinical
Molecular Formula: C17H18F3N3O
Molecular Weight: 337.35
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H](N)Cc1cc(F)c(F)cc1F
Standard InChI: InChI=1S/C17H18F3N3O/c18-12-6-14(20)13(19)4-10(12)5-15(22)17(24)23-8-9-2-1-3-11(9)16(23)7-21/h4,6,9,11,15-16H,1-3,5,8,22H2/t9-,11-,15+,16-/m1/s1
Standard InChI Key: ABFOYIVXWUOOFF-QRKPXVIISA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
HERG 29587 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 337.35 | Molecular Weight (Monoisotopic): 337.1402 | AlogP: 2.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.86 | CX LogP: 2.01 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.17 |
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):