ID: ALA5266266
Chembl Id: CHEMBL5266266
Max Phase: Preclinical
Molecular Formula: C15H23FN2
Molecular Weight: 250.36
Associated Items:
Canonical SMILES: CCN1CCN(CC(C)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C15H23FN2/c1-3-17-8-10-18(11-9-17)12-13(2)14-4-6-15(16)7-5-14/h4-7,13H,3,8-12H2,1-2H3
Standard InChI Key: IOTLLBZQWTZLMG-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 250.36 | Molecular Weight (Monoisotopic): 250.1845 | AlogP: 2.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.36 | CX LogP: 2.91 | CX LogD: 1.91 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.29 |
| 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):
