ID: ALA2163732
Chembl Id: CHEMBL2163732
PubChem CID: 136226889
Max Phase: Preclinical
Molecular Formula: C10H9N2NaO4S
Molecular Weight: 254.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@]1(C(=O)[O-])CSC(c2ncc(O)cc2O)=N1.[Na+]
Standard InChI: InChI=1S/C10H10N2O4S.Na/c1-10(9(15)16)4-17-8(12-10)7-6(14)2-5(13)3-11-7;/h2-3,13-14H,4H2,1H3,(H,15,16);/q;+1/p-1/t10-;/m1./s1
Standard InChI Key: YMUJUSXNPUAZFX-HNCPQSOCSA-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: 254.27 | Molecular Weight (Monoisotopic): 254.0361 | AlogP: 0.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 103.01 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.43 | CX Basic pKa: 5.78 | CX LogP: 0.01 | CX LogD: -1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: 0.60 |
| 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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