| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3407644
Max Phase: Preclinical
Molecular Formula: C22H16IN3O3S
Molecular Weight: 529.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)c(I)c1O
Standard InChI: InChI=1S/C22H16IN3O3S/c1-29-17-11-10-15(19(23)20(17)27)12-24-26-21(28)13-6-8-14(9-7-13)22-25-16-4-2-3-5-18(16)30-22/h2-12,27H,1H3,(H,26,28)/b24-12+
Standard InChI Key: JALFJPNMPLVRIM-WYMPLXKRSA-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: 529.36 | Molecular Weight (Monoisotopic): 528.9957 | AlogP: 5.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.56 | CX Basic pKa: 2.00 | CX LogP: 5.60 | CX LogD: 5.57 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: -1.63 |
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):