ID: ALA2163729
Chembl Id: CHEMBL2163729
PubChem CID: 136226893
Max Phase: Preclinical
Molecular Formula: C15H19N2NaO6S
Molecular Weight: 356.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOCCOc1ccnc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+]
Standard InChI: InChI=1S/C15H20N2O6S.Na/c1-15(14(19)20)9-24-13(17-15)11-12(18)10(3-4-16-11)23-8-7-22-6-5-21-2;/h3-4,18H,5-9H2,1-2H3,(H,19,20);/q;+1/p-1/t15-;/m1./s1
Standard InChI Key: JVSAGTVZUPXSIV-XFULWGLBSA-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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| 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 |
|---|
| Molecular Weight: 356.40 | Molecular Weight (Monoisotopic): 356.1042 | AlogP: 1.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.47 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.85 | CX Basic pKa: 10.89 | CX LogP: 0.04 | CX LogD: -0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -0.09 |
| 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] |
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