| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275794
Max Phase: Preclinical
Molecular Formula: C12H10FNO2S2
Molecular Weight: 283.35
Associated Items:
Representations
Canonical SMILES: O=C(O)Cc1csc(SCc2ccc(F)cc2)n1
Standard InChI: InChI=1S/C12H10FNO2S2/c13-9-3-1-8(2-4-9)6-17-12-14-10(7-18-12)5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
Standard InChI Key: RTTFSAIGPOQECY-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: 283.35 | Molecular Weight (Monoisotopic): 283.0137 | AlogP: 3.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 1.05 | CX LogP: 3.73 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -2.32 |
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):