| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5267893
Max Phase: Preclinical
Molecular Formula: C7H9F3N2O
Molecular Weight: 194.16
Associated Items:
Representations
Canonical SMILES: OCCCc1c[nH]nc1C(F)(F)F
Standard InChI: InChI=1S/C7H9F3N2O/c8-7(9,10)6-5(2-1-3-13)4-11-12-6/h4,13H,1-3H2,(H,11,12)
Standard InChI Key: MAJMCQXRRMHIEJ-UHFFFAOYSA-N
Associated Targets(Human)
C-type lectin domain family 4 member M 115 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: 194.16 | Molecular Weight (Monoisotopic): 194.0667 | AlogP: 1.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.56 | CX LogP: 1.51 | CX LogD: 1.51 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.76 | Np Likeness Score: -1.11 |
References
| 1. Sethi A, Sanam S, Alvala M.. (2021) Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins., 222 [PMID:34146913] [10.1016/j.ejmech.2021.113561] |
Source
Source(1):