| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290718
Max Phase: Preclinical
Molecular Formula: C14H14N6OS2
Molecular Weight: 346.44
Associated Items:
Representations
Canonical SMILES: N=c1c(C(=O)NCCc2cn3c(n2)SCC3)cnc2sccn12
Standard InChI: InChI=1S/C14H14N6OS2/c15-11-10(7-17-13-20(11)4-6-22-13)12(21)16-2-1-9-8-19-3-5-23-14(19)18-9/h4,6-8,15H,1-3,5H2,(H,16,21)
Standard InChI Key: YTRALBVYDVDYCR-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: 346.44 | Molecular Weight (Monoisotopic): 346.0671 | AlogP: 1.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.59 | CX LogP: 1.08 | CX LogD: 1.08 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -2.29 |
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):