| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA523049
Max Phase: Preclinical
Molecular Formula: C13H14NNaO4S
Molecular Weight: 281.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[Na+]
Standard InChI: InChI=1S/C13H15NO4S.Na/c1-3-18-8-4-5-9(10(15)6-8)11-14-13(2,7-19-11)12(16)17;/h4-6,15H,3,7H2,1-2H3,(H,16,17);/q;+1/p-1/t13-;/m1./s1
Standard InChI Key: VGFURNPKTTVSJK-BTQNPOSSSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 281.33 | Molecular Weight (Monoisotopic): 281.0722 | AlogP: 2.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.12 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.08 | CX Basic pKa: 0.67 | CX LogP: 3.00 | CX LogD: -0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: 0.24 |
References
| 1. Bergeron RJ, Wiegand J, McManis JS, Bharti N, Singh S.. (2008) Desferrithiocin analogues and nephrotoxicity., 51 (19): [PMID:18788724] [10.1021/jm8003398] |
Source
Source(1):