ID: ALA310237
Chembl Id: CHEMBL310237
Cas Number: 62409-47-6
PubChem CID: 478792
Max Phase: Preclinical
Molecular Formula: C9H12N4O6S
Molecular Weight: 304.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNc1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C9H12N4O6S/c1-2-3-11-9-7(12(14)15)4-6(20(10,18)19)5-8(9)13(16)17/h4-5,11H,2-3H2,1H3,(H2,10,18,19)
Standard InChI Key: IOJAESFEVURKSE-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: 304.28 | Molecular Weight (Monoisotopic): 304.0478 | AlogP: 0.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 158.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.39 | CX Basic pKa: ┄ | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.48 |
| 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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