ID: ALA3637788
Chembl Id: CHEMBL3637788
Cas Number: 903094-46-2
PubChem CID: 16641349
Max Phase: Preclinical
Molecular Formula: C12H13NO2S2
Molecular Weight: 267.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC(c1cccs1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C12H13NO2S2/c13-9-12(11-7-4-8-16-11)17(14,15)10-5-2-1-3-6-10/h1-8,12H,9,13H2
Standard InChI Key: WMHJBFDXPSMQBH-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: 267.38 | Molecular Weight (Monoisotopic): 267.0388 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.74 | CX LogP: 2.02 | CX LogD: 1.51 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.92 | Np Likeness Score: -1.62 |
| 1. Rebollo-Lopez, M. J.; Lelièvre, J.; Alvarez-Gomez, D.; Castro-Pichel, J.; Martínez-Jiménez, F.; Papadatos, G.; Kumar, V.; Colmenarejo, G.; Mugumbate, G.; Hurle, M.; Barroso, V.; Young, R. J.; Martinez-Hoyos, M.; González del Río, R.; Bates, R. H.; Lopez-Roman, E. M.; Mendoza-Losana, A.; Brown, J. R.; Alvarez-Ruiz, E.; Marti-Renom, M. A.; Overington, J. P.; Cammack, N.; Ballell, L.; Barros-Aguire, D., . GSK Tres Cantos Follow-up TB Screening Data., [10.6019/CHEMBL3637782] |
| 2. MMV Pathogen Box, [10.6019/CHEMBL3637841] |
| 3. Nathan group, Weill Cornell Medical College; Barry Lab, NIAID NIH; Winzeler lab, UCSD; Laboratory of Microbiology, Parasitology and Hygiene (LMPH), Univ. of Antwerp; London School of Hygiene and Tropical Medicine; Parasite Chemotherapy Unit at Swiss Tropical and Public Health Institute; Huston group at the University of Vermont; Castellanos group at UTMB, Galveston, Texas; Sakanari Lab, Univ. of Calif. San Francisco; Townson (Simon) Lab, Imperial College London; Fidelis Cho-Ngwa Lab, University of Buea, Buea, Cameroon; Laboratory of Molecular Parasitology at the New York Blood Center; Bickle Lab, London School of Hygiene and Tropical Medicine; Keiser Lab, Swiss Tropical and Public Health Institute; Caffrey group at the Center for Discovery and Innovation in Parasitic Diseases, Skaggs School of Pharmacy and Pharmaceutical Sciences, UC San Diego; University of Cape Town; Shanmugam group at CSIR-National Chemical Laboratory, Pune (India); Novartis Institute for Tropical Disease-Singapore; Abbvie. MMV Pathogen Box Bioactivity Data, [10.6019/CHEMBL3832761] |
| 4. Anna Ehmann. The Australian National University Dept Of Immunology Pathogen Box Compounds Screened, [10.6019/CHEMBL3987221] |
| 5. Sarink, M; Mykytyn, A; Tielens, A; van Hellemond, J. Naegleria gruberi Pathogen Box compounds screening, [10.6019/CHEMBL4513101] |
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