| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3407638
Max Phase: Preclinical
Molecular Formula: C21H14BrN3O2S
Molecular Weight: 452.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(O)c(Br)c1)c1ccc(-c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C21H14BrN3O2S/c22-16-11-13(5-10-18(16)26)12-23-25-20(27)14-6-8-15(9-7-14)21-24-17-3-1-2-4-19(17)28-21/h1-12,26H,(H,25,27)/b23-12+
Standard InChI Key: LZZQSTVLPSPZPJ-FSJBWODESA-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: 452.33 | Molecular Weight (Monoisotopic): 450.9990 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.75 | CX Basic pKa: 2.03 | CX LogP: 5.59 | CX LogD: 5.44 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.75 |
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):