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ID: ALA2163731
Max Phase: Preclinical
Molecular Formula: C16H20NNaO6S
Molecular Weight: 355.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+]
Standard InChI: InChI=1S/C16H21NO6S.Na/c1-16(15(19)20)10-24-14(17-16)11-4-3-5-12(13(11)18)23-9-8-22-7-6-21-2;/h3-5,18H,6-10H2,1-2H3,(H,19,20);/q;+1/p-1/t16-;/m1./s1
Standard InChI Key: HZHLBKNZVNIAHM-PKLMIRHRSA-M
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Sapajus apella 176 Activities
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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: 355.41 | Molecular Weight (Monoisotopic): 355.1090 | AlogP: 1.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.58 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 0.46 | CX LogP: 2.55 | CX LogD: -0.89 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -0.08 |
References
| 1. 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
Source(1):