| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4089566
Max Phase: Preclinical
Molecular Formula: C15H15N3O7S
Molecular Weight: 381.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])o1
Standard InChI: InChI=1S/C15H15N3O7S/c19-15(13-4-5-14(25-13)18(20)21)16-11-2-1-3-12(10-11)26(22,23)17-6-8-24-9-7-17/h1-5,10H,6-9H2,(H,16,19)
Standard InChI Key: QJTPNJAJIKLYPY-UHFFFAOYSA-N
Associated Targets(Human)
IMR-90 216 Activities
Associated Targets(non-human)
Trypanosoma brucei 78846 Activities
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Leishmania amazonensis 3813 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 381.37 | Molecular Weight (Monoisotopic): 381.0631 | AlogP: 1.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: | CX LogP: 0.99 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -2.61 |
References
| 1. Hackler A, Patrick SL, Kahney EW, Flaherty DP, Sharlow ER, Morris JC, Golden JE.. (2017) Antiparasitic lethality of sulfonamidebenzamides in kinetoplastids., 27 (4): [PMID:28119024] [10.1016/j.bmcl.2017.01.043] |
Source
Source(1):