| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA596983
Max Phase: Preclinical
Molecular Formula: C14H22ClN3O4
Molecular Weight: 331.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](Cn2cc(CCCCl)nn2)[C@H]2OC(C)(C)O[C@@H]12
Standard InChI: InChI=1S/C14H22ClN3O4/c1-14(2)21-11-10(20-13(19-3)12(11)22-14)8-18-7-9(16-17-18)5-4-6-15/h7,10-13H,4-6,8H2,1-3H3/t10-,11-,12-,13-/m1/s1
Standard InChI Key: FMRQYTUGLJLQTH-FDYHWXHSSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL12 70 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Properties
| Molecular Weight: 331.80 | Molecular Weight (Monoisotopic): 331.1299 | AlogP: 1.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.47 | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: 0.10 |
References
| 1. Ferreira SB, Sodero AC, Cardoso MF, Lima ES, Kaiser CR, Silva FP, Ferreira VF.. (2010) Synthesis, biological activity, and molecular modeling studies of 1H-1,2,3-triazole derivatives of carbohydrates as alpha-glucosidases inhibitors., 53 (6): [PMID:20170190] [10.1021/jm901265h] |
Source
Source(1):