| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268209
Max Phase: Preclinical
Molecular Formula: C20H19N3O3S
Molecular Weight: 381.46
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(/C=C3\Sc4ccccc4C3=O)cc2[N+](=O)[O-])CC1
Standard InChI: InChI=1S/C20H19N3O3S/c1-21-8-10-22(11-9-21)16-7-6-14(12-17(16)23(25)26)13-19-20(24)15-4-2-3-5-18(15)27-19/h2-7,12-13H,8-11H2,1H3/b19-13-
Standard InChI Key: OBKVEGSZDNHKMF-UYRXBGFRSA-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: 381.46 | Molecular Weight (Monoisotopic): 381.1147 | AlogP: 3.68 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.20 | CX LogP: 3.57 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -1.62 |
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):