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ID: ALA5269691
Max Phase: Preclinical
Molecular Formula: C27H20ClN3O2
Molecular Weight: 453.93
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(O)cc1)c1ccc(-c2nc3cc(Cl)ccc3n2Cc2ccccc2)cc1
Standard InChI: InChI=1S/C27H20ClN3O2/c28-21-10-15-25-24(16-21)30-26(31(25)17-18-4-2-1-3-5-18)19-6-8-20(9-7-19)27(33)29-22-11-13-23(32)14-12-22/h1-16,32H,17H2,(H,29,33)
Standard InChI Key: DIMUZWLSKYJUNU-UHFFFAOYSA-N
Associated Targets(Human)
Galectin-1 387 Activities
MCF7 126967 Activities
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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: 453.93 | Molecular Weight (Monoisotopic): 453.1244 | AlogP: 6.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.44 | CX Basic pKa: 4.41 | CX LogP: 6.62 | CX LogD: 6.62 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.30 | Np Likeness Score: -1.39 |
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):