| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3407630
Max Phase: Preclinical
Molecular Formula: C21H14N4O3S
Molecular Weight: 402.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(-c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C21H14N4O3S/c26-20(24-22-13-14-5-11-17(12-6-14)25(27)28)15-7-9-16(10-8-15)21-23-18-3-1-2-4-19(18)29-21/h1-13H,(H,24,26)/b22-13+
Standard InChI Key: ZQCZQGDYDGJSKK-LPYMAVHISA-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: 402.44 | Molecular Weight (Monoisotopic): 402.0787 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 2.01 | CX LogP: 5.07 | CX LogD: 5.07 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.30 | Np Likeness Score: -2.25 |
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):