ID: ALA75751
Chembl Id: CHEMBL75751
PubChem CID: 10019633
Max Phase: Preclinical
Molecular Formula: C10H12N4O7S
Molecular Weight: 332.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C10H12N4O7S/c11-22(19,20)7-5-8(13(15)16)10(9(6-7)14(17)18)12-1-3-21-4-2-12/h5-6H,1-4H2,(H2,11,19,20)
Standard InChI Key: RONAEDGJHPJAIB-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: 332.29 | Molecular Weight (Monoisotopic): 332.0427 | AlogP: -0.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 158.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.55 | CX Basic pKa: ┄ | CX LogP: 0.35 | CX LogD: 0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -1.62 |
| 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] |
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