| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273586
Max Phase: Preclinical
Molecular Formula: C13H19N3O2
Molecular Weight: 249.31
Associated Items:
Representations
Canonical SMILES: CCNC(=O)N1CCN(c2ccccc2O)CC1
Standard InChI: InChI=1S/C13H19N3O2/c1-2-14-13(18)16-9-7-15(8-10-16)11-5-3-4-6-12(11)17/h3-6,17H,2,7-10H2,1H3,(H,14,18)
Standard InChI Key: SFUNLUNLLGMENW-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: 249.31 | Molecular Weight (Monoisotopic): 249.1477 | AlogP: 1.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 2.33 | CX LogP: 1.10 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -1.52 |
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):