| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA214958
Max Phase: Preclinical
Molecular Formula: C11H11NO4S
Molecular Weight: 253.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(C2=N[C@@H](C(=O)O)CS2)c1
Standard InChI: InChI=1S/C11H11NO4S/c1-16-6-2-3-9(13)7(4-6)10-12-8(5-17-10)11(14)15/h2-4,8,13H,5H2,1H3,(H,14,15)/t8-/m1/s1
Standard InChI Key: KEZDYQFEDVUUDD-MRVPVSSYSA-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 |
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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: 253.28 | Molecular Weight (Monoisotopic): 253.0409 | AlogP: 1.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.12 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 0.63 | CX LogP: 2.22 | CX LogD: -1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: 0.78 |
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):