| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5275617
Max Phase: Preclinical
Molecular Formula: C17H14N4O3S
Molecular Weight: 354.39
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1c[nH]c2ccccc12)c1c(O)nc2sccn2c1=O
Standard InChI: InChI=1S/C17H14N4O3S/c22-14(13-15(23)20-17-21(16(13)24)7-8-25-17)18-6-5-10-9-19-12-4-2-1-3-11(10)12/h1-4,7-9,19,23H,5-6H2,(H,18,22)
Standard InChI Key: VJNNBHXVPIDOHO-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: 354.39 | Molecular Weight (Monoisotopic): 354.0787 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.99 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.52 | Np Likeness Score: -1.47 |
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):