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ID: ALA5279795
Max Phase: Preclinical
Molecular Formula: C29H22ClN5O2
Molecular Weight: 507.98
Associated Items:
Representations
Canonical SMILES: Oc1cccc(-n2cc(COc3ccc(-c4nc5cc(Cl)ccc5n4Cc4ccccc4)cc3)nn2)c1
Standard InChI: InChI=1S/C29H22ClN5O2/c30-22-11-14-28-27(15-22)31-29(34(28)17-20-5-2-1-3-6-20)21-9-12-26(13-10-21)37-19-23-18-35(33-32-23)24-7-4-8-25(36)16-24/h1-16,18,36H,17,19H2
Standard InChI Key: ODJNKXTWIBLBDO-UHFFFAOYSA-N
Associated Targets(Human)
Galectin-1 387 Activities
MCF7 126967 Activities
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A549 127892 Activities
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NCI-H460 60772 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 |
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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: 507.98 | Molecular Weight (Monoisotopic): 507.1462 | AlogP: 6.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 77.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.90 | CX Basic pKa: 4.55 | CX LogP: 6.89 | CX LogD: 6.88 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.28 | 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):