ID: ALA1808306
Chembl Id: CHEMBL1808306
Cas Number: 56048-51-2
PubChem CID: 12078532
Max Phase: Preclinical
Molecular Formula: C17H11NS
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2cc(-c3nc4ccccc4s3)ccc2c1
Standard InChI: InChI=1S/C17H11NS/c1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17/h1-11H
Standard InChI Key: IUQMQRAOHBNYAU-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 261.35 | Molecular Weight (Monoisotopic): 261.0612 | AlogP: 5.12 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.02 | CX LogP: 5.13 | CX LogD: 5.13 |
| Aromatic Rings: 4 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: -1.57 |
| 1. Khan KM, Rahim F, Halim SA, Taha M, Khan M, Perveen S, Zaheer-Ul-Haq, Mesaik MA, Iqbal Choudhary M.. (2011) Synthesis of novel inhibitors of β-glucuronidase based on benzothiazole skeleton and study of their binding affinity by molecular docking., 19 (14): [PMID:21684753] [10.1016/j.bmc.2011.05.052] |
| 2. Chhabra M, Sinha S, Banerjee S, Paira P.. (2016) An efficient green synthesis of 2-arylbenzothiazole analogues as potent antibacterial and anticancer agents., 26 (1): [PMID:26590102] [10.1016/j.bmcl.2015.10.087] |
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