| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277715
Max Phase: Preclinical
Molecular Formula: C25H26N2O7
Molecular Weight: 466.49
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCN(Cc2cc(=O)oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc23)CC1
Standard InChI: InChI=1S/C25H26N2O7/c1-2-32-25(29)18-9-11-26(12-10-18)15-19-13-24(28)34-23-14-21(7-8-22(19)23)33-16-17-3-5-20(6-4-17)27(30)31/h3-8,13-14,18H,2,9-12,15-16H2,1H3
Standard InChI Key: HYAGHZRILCINGS-UHFFFAOYSA-N
Associated Targets(Human)
Galectin-1 387 Activities
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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DU-145 51482 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 466.49 | Molecular Weight (Monoisotopic): 466.1740 | AlogP: 4.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.12 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.37 | CX LogP: 3.59 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -1.04 |
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):