ID: ALA1717340
Chembl Id: CHEMBL1717340
Cas Number: 1569-98-8
PubChem CID: 233991
Max Phase: Preclinical
Molecular Formula: C11H7NOS
Molecular Weight: 201.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1coc(-c2nc3ccccc3s2)c1
Standard InChI: InChI=1S/C11H7NOS/c1-2-6-10-8(4-1)12-11(14-10)9-5-3-7-13-9/h1-7H
Standard InChI Key: PYOHHBLCCRIMFM-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: 201.25 | Molecular Weight (Monoisotopic): 201.0248 | AlogP: 3.56 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.03 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.90 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.60 | Np Likeness Score: -2.45 |
| 1. PubChem BioAssay data set, |
| 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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