| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA386709
Max Phase: Preclinical
Molecular Formula: C11H11NO4S
Molecular Weight: 253.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]1(C(=O)O)CSC(c2cc(O)ccc2O)=N1
Standard InChI: InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-4-6(13)2-3-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1
Standard InChI Key: ZGWGIYLDFQYMED-LLVKDONJSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Monkey 844 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 |
|---|
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: 253.28 | Molecular Weight (Monoisotopic): 253.0409 | AlogP: 1.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.12 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 0.31 | CX LogP: 2.50 | CX LogD: -0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: 0.88 |
References
| 1. Bergeron RJ, Wiegand J, McManis JS, Bharti N.. (2006) The design, synthesis, and evaluation of organ-specific iron chelators., 49 (24): [PMID:17125256] [10.1021/jm0608816] |
Source
Source(1):