ID: ALA78983
Chembl Id: CHEMBL78983
PubChem CID: 44317212
Max Phase: Preclinical
Molecular Formula: C12H19N3O4S
Molecular Weight: 301.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H19N3O4S/c1-3-7-14(8-4-2)11-6-5-10(20(13,18)19)9-12(11)15(16)17/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,18,19)
Standard InChI Key: IABPMOHUUMZUTH-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: 301.37 | Molecular Weight (Monoisotopic): 301.1096 | AlogP: 1.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.24 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -1.93 |
| 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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