ID: ALA80689
Chembl Id: CHEMBL80689
PubChem CID: 10250523
Max Phase: Preclinical
Molecular Formula: C16H26N4O6S
Molecular Weight: 402.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCN(CCCCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C16H26N4O6S/c1-3-5-7-9-18(10-8-6-4-2)16-14(19(21)22)11-13(27(17,25)26)12-15(16)20(23)24/h11-12H,3-10H2,1-2H3,(H2,17,25,26)
Standard InChI Key: SOFKYVBHTUGCCM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 402.47 | Molecular Weight (Monoisotopic): 402.1573 | AlogP: 3.34 | #Rotatable Bonds: 12 |
| Polar Surface Area: 149.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.55 | CX Basic pKa: ┄ | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.00 |
| 1. Bhattacharya G, Salem MM, Werbovetz KA.. (2002) Antileishmanial dinitroaniline sulfonamides with activity against parasite tubulin., 12 (17): [PMID:12161141] [10.1016/s0960-894x(02)00465-1] |
| 2. Goodarzi M, da Cunha EF, Freitas MP, Ramalho TC.. (2010) QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides., 45 (11): [PMID:20728249] [10.1016/j.ejmech.2010.07.060] |
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