ID: ALA2163733
Chembl Id: CHEMBL2163733
PubChem CID: 136268794
Max Phase: Preclinical
Molecular Formula: C11H10NNaO3S
Molecular Weight: 237.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(C(=O)[O-])CSC(c2ccccc2O)=N1.[Na+]
Standard InChI: InChI=1S/C11H11NO3S.Na/c1-11(10(14)15)6-16-9(12-11)7-4-2-3-5-8(7)13;/h2-5,13H,6H2,1H3,(H,14,15);/q;+1/p-1/t11-;/m1./s1
Standard InChI Key: ORXZPDSCPAUJQB-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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| 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: 237.28 | Molecular Weight (Monoisotopic): 237.0460 | AlogP: 1.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.89 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.43 | CX Basic pKa: 0.65 | CX LogP: 2.81 | CX LogD: -0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: 0.58 |
| 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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