ID: ALA523672
Chembl Id: CHEMBL523672
PubChem CID: 135960749
Max Phase: Preclinical
Molecular Formula: C11H10NNaO4S
Molecular Weight: 253.28
Molecule Type: Small molecule
Associated Items:
Synonyms: Deferitrin
Canonical SMILES: C[C@]1(C(=O)[O-])CSC(c2ccc(O)cc2O)=N1.[Na+]
Standard InChI: InChI=1S/C11H11NO4S.Na/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14;/h2-4,13-14H,5H2,1H3,(H,15,16);/q;+1/p-1/t11-;/m1./s1
Standard InChI Key: BCQHDKYWMJHLKR-RFVHGSKJSA-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 |
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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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 253.28 | Molecular Weight (Monoisotopic): 253.0409 | AlogP: 1.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.12 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.17 | CX Basic pKa: 0.49 | CX LogP: 2.50 | CX LogD: -0.96 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.74 | Np Likeness Score: 0.92 |
| 1. Bergeron RJ, Wiegand J, Bharti N, Singh S, Rocca JR.. (2007) Impact of the 3,6,9-trioxadecyloxy group on desazadesferrithiocin analogue iron clearance and organ distribution., 50 (14): [PMID:17564424] [10.1021/jm070214s] |
| 2. Bergeron RJ, Wiegand J, McManis JS, Bharti N, Singh S.. (2008) Desferrithiocin analogues and nephrotoxicity., 51 (19): [PMID:18788724] [10.1021/jm8003398] |
| 3. Bergeron RJ, Bharti N, Wiegand J, McManis JS, Singh S, Abboud KA.. (2010) The impact of polyether chain length on the iron clearing efficiency and physiochemical properties of desferrithiocin analogues., 53 (7): [PMID:20232803] [10.1021/jm9018146] |
| 4. 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] |
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