ID: ALA5272727
Chembl Id: CHEMBL5272727
Max Phase: Preclinical
Molecular Formula: C8H13NO4
Molecular Weight: 187.19
Associated Items:
Canonical SMILES: CCOC(=O)C1CCNC(=O)C1O
Standard InChI: InChI=1S/C8H13NO4/c1-2-13-8(12)5-3-4-9-7(11)6(5)10/h5-6,10H,2-4H2,1H3,(H,9,11)
Standard InChI Key: SJNPHOKNHMDZBP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 187.19 | Molecular Weight (Monoisotopic): 187.0845 | AlogP: -0.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.64 | CX Basic pKa: ┄ | CX LogP: -1.12 | CX LogD: -1.12 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.55 | Np Likeness Score: 0.58 |
| 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(1):
