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ID: ALA598822
Max Phase: Preclinical
Molecular Formula: C17H21N3O4
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@@H]1O[C@H](Cn2cc(-c3ccccc3)nn2)[C@H]2OC(C)(C)O[C@@H]12
Standard InChI: InChI=1S/C17H21N3O4/c1-17(2)23-14-13(22-16(21-3)15(14)24-17)10-20-9-12(18-19-20)11-7-5-4-6-8-11/h4-9,13-16H,10H2,1-3H3/t13-,14-,15-,16-/m1/s1
Standard InChI Key: HBBIFWIMEWGNHN-KLHDSHLOSA-N
Associated Targets(non-human)
Alpha-glucosidase MAL12 70 Activities
Rattus norvegicus 775804 Activities
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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 |
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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: 331.37 | Molecular Weight (Monoisotopic): 331.1532 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| 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: | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.01 |
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):