| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1761667
Max Phase: Preclinical
Molecular Formula: C30H31N5O6
Molecular Weight: 557.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)Nc1ccc(O)cc1
Standard InChI: InChI=1S/C30H31N5O6/c31-29(40)25(15-18-5-9-21(36)10-6-18)35-30(41)26(16-19-17-32-24-4-2-1-3-23(19)24)34-28(39)14-13-27(38)33-20-7-11-22(37)12-8-20/h1-12,17,25-26,32,36-37H,13-16H2,(H2,31,40)(H,33,38)(H,34,39)(H,35,41)/t25-,26-/m0/s1
Standard InChI Key: ITIAYPYIEGSURZ-UIOOFZCWSA-N
Associated Targets(non-human)
Alpha-glucosidase 39 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: 557.61 | Molecular Weight (Monoisotopic): 557.2274 | AlogP: 2.24 | #Rotatable Bonds: 12 |
| Polar Surface Area: 186.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.18 | CX Basic pKa: | CX LogP: 1.96 | CX LogD: 1.95 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.13 | Np Likeness Score: -0.33 |
References
| 1. Park S, Hyun S, Do SI, Yu J.. (2011) Selective α-glucosidase substrates and inhibitors containing short aromatic peptidyl moieties., 21 (8): [PMID:21397496] [10.1016/j.bmcl.2011.02.062] |
Source
Source(1):