| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281050
Max Phase: Preclinical
Molecular Formula: C21H21N5O2S
Molecular Weight: 407.50
Associated Items:
Representations
Canonical SMILES: Cc1ccnc(NC(=O)CSc2nnc(CCCc3c[nH]c4ccccc34)o2)c1
Standard InChI: InChI=1S/C21H21N5O2S/c1-14-9-10-22-18(11-14)24-19(27)13-29-21-26-25-20(28-21)8-4-5-15-12-23-17-7-3-2-6-16(15)17/h2-3,6-7,9-12,23H,4-5,8,13H2,1H3,(H,22,24,27)
Standard InChI Key: QNPIDTIJYWAOAU-UHFFFAOYSA-N
Associated Targets(Human)
Alpha glucosidase 860 Activities
Molecule Features
| 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 |
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: 407.50 | Molecular Weight (Monoisotopic): 407.1416 | AlogP: 4.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.91 | CX Basic pKa: 4.82 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.88 |
References
| 1. Zhu Y, Zhao J, Luo L, Gao Y, Bao H, Li P, Zhang H.. (2021) Research progress of indole compounds with potential antidiabetic activity., 223 [PMID:34192642] [10.1016/j.ejmech.2021.113665] |
Source
Source(1):