ID: ALA63540
Max Phase: Preclinical
Molecular Formula: C10H9N2NaO3S
Molecular Weight: 238.27
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Desferrithiocin
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@]1(C(=O)[O-])CSC(c2ncccc2O)=N1.[Na+]
Standard InChI: InChI=1S/C10H10N2O3S.Na/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7;/h2-4,13H,5H2,1H3,(H,14,15);/q;+1/p-1/t10-;/m1./s1
Standard InChI Key: UGJSEILLHZKUBG-HNCPQSOCSA-M
| 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 |
|---|
| 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: 238.27 | Molecular Weight (Monoisotopic): 238.0412 | AlogP: 1.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.78 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.59 | CX Basic pKa: 5.91 | CX LogP: 0.32 | CX LogD: -1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: 0.27 |
| 1. Bergeron RJ, Wiegand J, Dionis JB, Egli-Karmakka M, Frei J, Huxley-Tencer A, Peter HH.. (1991) Evaluation of desferrithiocin and its synthetic analogues as orally effective iron chelators., 34 (7): [PMID:2066978] [10.1021/jm00111a023] |
| 2. Bergeron RJ, Wiegand J, Bharti N, McManis JS.. (2012) Substituent effects on desferrithiocin and desferrithiocin analogue iron-clearing and toxicity profiles., 55 (16): [PMID:22889170] [10.1021/jm300509y] |
Source(1):
