ID: ALA1379011
Chembl Id: CHEMBL1379011
Cas Number: 716-80-3
PubChem CID: 12856
Max Phase: Preclinical
Molecular Formula: C12H8N2S
Molecular Weight: 212.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nc3ccccc3s2)nc1
Standard InChI: InChI=1S/C12H8N2S/c1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h1-8H
Standard InChI Key: XSWCYXIBEZMXMM-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 |
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| Molecular Weight: 212.28 | Molecular Weight (Monoisotopic): 212.0408 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 25.78 | 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: 0.39 | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: -2.29 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. 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] |
| 4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
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