| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3609191
Max Phase: Preclinical
Molecular Formula: C15H16NNaO7S
Molecular Weight: 355.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(C(=O)[O-])CSC(c2ccc(OCCOCC(=O)O)cc2O)=N1.[Na+]
Standard InChI: InChI=1S/C15H17NO7S.Na/c1-15(14(20)21)8-24-13(16-15)10-3-2-9(6-11(10)17)23-5-4-22-7-12(18)19;/h2-3,6,17H,4-5,7-8H2,1H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m1./s1
Standard InChI Key: TWPHEQLNRWZGDR-XFULWGLBSA-M
Associated Targets(non-human)
Sapajus apella 176 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 355.37 | Molecular Weight (Monoisotopic): 355.0726 | AlogP: 1.21 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.65 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.80 | CX Basic pKa: 0.53 | CX LogP: 2.08 | CX LogD: -4.85 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 0.11 |
References
| 1. Bergeron RJ, Bharti N, McManis JS, Wiegand J.. (2015) Metabolically programmed iron chelators., 23 (17): [PMID:26231739] [10.1016/j.bmc.2015.06.059] |
Source
Source(1):