| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3407639
Max Phase: Preclinical
Molecular Formula: C21H14ClN3OS
Molecular Weight: 391.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(-c2nc3ccccc3s2)cc1
Standard InChI: InChI=1S/C21H14ClN3OS/c22-17-11-5-14(6-12-17)13-23-25-20(26)15-7-9-16(10-8-15)21-24-18-3-1-2-4-19(18)27-21/h1-13H,(H,25,26)/b23-13+
Standard InChI Key: CSKOAAQNLWZMHN-YDZHTSKRSA-N
Associated Targets(Human)
Maltase-glucoamylase 654 Activities
Associated Targets(non-human)
Alpha-L-fucosidase 1 358 Activities
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Alpha-mannosidase 234 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 391.88 | Molecular Weight (Monoisotopic): 391.0546 | AlogP: 5.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 2.05 | CX LogP: 5.73 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.37 | 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] |
| 2. Luthra T,Banothu V,Adepally U,Kumar K,M S,Chakrabarti S,Maddi SR,Sen S. (2020) Discovery of novel pyrido-pyrrolidine hybrid compounds as alpha-glucosidase inhibitors and alternative agent for control of type 1 diabetes., 188 [PMID:31927314] [10.1016/j.ejmech.2020.112034] |
Source
Source(1):