| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285171
Max Phase: Preclinical
Molecular Formula: C28H22ClNO4
Molecular Weight: 471.94
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)c(C/C=C(/O)c1cc3ccccc3oc1=O)cn2Cc1cccc(Cl)c1
Standard InChI: InChI=1S/C28H22ClNO4/c1-33-22-10-11-25-23(15-22)20(17-30(25)16-18-5-4-7-21(29)13-18)9-12-26(31)24-14-19-6-2-3-8-27(19)34-28(24)32/h2-8,10-15,17,31H,9,16H2,1H3/b26-12+
Standard InChI Key: BUEFBVLIQUYVBU-RPPGKUMJSA-N
Associated Targets(Human)
Galectin-1 387 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: 471.94 | Molecular Weight (Monoisotopic): 471.1237 | AlogP: 6.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.65 | CX Basic pKa: | CX LogP: 6.11 | CX LogD: 5.91 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.74 |
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):