| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3407637
Max Phase: Preclinical
Molecular Formula: C21H15N3O4S
Molecular Weight: 405.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1c(O)cc(O)cc1O)c1ccc(-c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C21H15N3O4S/c25-14-9-17(26)15(18(27)10-14)11-22-24-20(28)12-5-7-13(8-6-12)21-23-16-3-1-2-4-19(16)29-21/h1-11,25-27H,(H,24,28)/b22-11+
Standard InChI Key: IQOMWKBAMUTLQH-SSDVNMTOSA-N
Associated Targets(Human)
Maltase-glucoamylase 654 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: 405.44 | Molecular Weight (Monoisotopic): 405.0783 | AlogP: 3.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 1.98 | CX LogP: 4.22 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -1.43 |
References
| 1. Taha M, Ismail NH, Lalani S, Fatmi MQ, Atia-Tul-Wahab, Siddiqui S, Khan KM, Imran S, Choudhary MI.. (2015) Synthesis of novel inhibitors of α-glucosidase based on the benzothiazole skeleton containing benzohydrazide moiety and their molecular docking studies., 92 [PMID:25585009] [10.1016/j.ejmech.2015.01.009] |
Source
Source(1):