ID: ALA143121
Chembl Id: CHEMBL143121
Cas Number: 186408-95-7
PubChem CID: 10469160
Max Phase: Preclinical
Molecular Formula: C10H11N3O5S
Molecular Weight: 285.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C10H11N3O5S/c11-6-7-17-9-10(13(14)18-12-9)19(15,16)8-4-2-1-3-5-8/h1-5H,6-7,11H2
Standard InChI Key: SUCPVIMFQOVPMJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 285.28 | Molecular Weight (Monoisotopic): 285.0419 | AlogP: -0.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.36 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.88 | CX LogP: -0.82 | CX LogD: -2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -0.95 |
| 1. Sorba G, Medana C, Fruttero R, Cena C, Di Stilo A, Galli U, Gasco A.. (1997) Water soluble furoxan derivatives as NO prodrugs., 40 (4): [PMID:9046336] [10.1021/jm960379t] |
| 2. Zang Y, Huang L, Chen X, Li C, Ma J, Chen X, Zhang D, Lai F.. (2022) Novel nitric oxide-releasing derivatives of pyranocarbazole as antitumor agents: Design, synthesis, biological evaluation, and nitric oxide release studies., 244 [PMID:36270090] [10.1016/j.ejmech.2022.114832] |
Source(1):
