| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275816
Max Phase: Preclinical
Molecular Formula: C26H26Cl2N4O4
Molecular Weight: 529.42
Associated Items:
Representations
Canonical SMILES: CC1CN(Cc2cc(=O)oc3cc(OCc4cn(Cc5ccc(Cl)cc5Cl)nn4)ccc23)CC(C)O1
Standard InChI: InChI=1S/C26H26Cl2N4O4/c1-16-10-31(11-17(2)35-16)12-19-7-26(33)36-25-9-22(5-6-23(19)25)34-15-21-14-32(30-29-21)13-18-3-4-20(27)8-24(18)28/h3-9,14,16-17H,10-13,15H2,1-2H3
Standard InChI Key: DWJFFTWZYDZAEE-UHFFFAOYSA-N
Associated Targets(Human)
Galectin-1 387 Activities
MG-63 795 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 |
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Properties
| Molecular Weight: 529.42 | Molecular Weight (Monoisotopic): 528.1331 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.62 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.62 | CX LogP: 4.75 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.55 |
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):