ID: ALA79168
Chembl Id: CHEMBL79168
PubChem CID: 44317018
Max Phase: Preclinical
Molecular Formula: C10H14N4O6S
Molecular Weight: 318.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C10H14N4O6S/c1-3-12(4-2)10-8(13(15)16)5-7(21(11,19)20)6-9(10)14(17)18/h5-6H,3-4H2,1-2H3,(H2,11,19,20)
Standard InChI Key: CJNBCZAOKZPEFM-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: 318.31 | Molecular Weight (Monoisotopic): 318.0634 | AlogP: 1.00 | #Rotatable Bonds: 6 |
| 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: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.61 | Np Likeness Score: -1.36 |
| 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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