ID: ALA1304363
Chembl Id: CHEMBL1304363
Cas Number: 477242-73-2
PubChem CID: 3561768
Max Phase: Preclinical
Molecular Formula: C13H8ClN3OS2
Molecular Weight: 321.81
Molecule Type: Small molecule
Associated Items:
Synonyms: Show More⌵
Canonical SMILES: O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)s1
Standard InChI: InChI=1S/C13H8ClN3OS2/c14-11-5-4-10(20-11)12(18)17-13-16-9(7-19-13)8-3-1-2-6-15-8/h1-7H,(H,16,17,18)
Standard InChI Key: JMDWRSXOOKZTAC-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: 321.81 | Molecular Weight (Monoisotopic): 320.9797 | AlogP: 4.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.97 | CX Basic pKa: 1.15 | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -2.72 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
| 4. Krajnak K, Dahl R.. (2018) Small molecule SUMOylation activators are novel neuroprotective agents., 28 (3): [PMID:29269215] [10.1016/j.bmcl.2017.12.028] |
| 5. Sharma A, De Rosa M, Singla N, Singh G, Barnwal RP, Pandey A.. (2021) Tuberculosis: An Overview of the Immunogenic Response, Disease Progression, and Medicinal Chemistry Efforts in the Last Decade toward the Development of Potential Drugs for Extensively Drug-Resistant Tuberculosis Strains., 64 (8.0): [PMID:33826327] [10.1021/acs.jmedchem.0c01833] |
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