| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214959
Max Phase: Preclinical
Molecular Formula: C12H13NO5S
Molecular Weight: 283.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2=N[C@@H](C(=O)O)CS2)c(O)c1OC
Standard InChI: InChI=1S/C12H13NO5S/c1-17-8-4-3-6(9(14)10(8)18-2)11-13-7(5-19-11)12(15)16/h3-4,7,14H,5H2,1-2H3,(H,15,16)/t7-/m1/s1
Standard InChI Key: RYKGBJDHWQRWBG-SSDOTTSWSA-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 283.30 | Molecular Weight (Monoisotopic): 283.0514 | AlogP: 1.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.35 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.95 | CX Basic pKa: 0.66 | CX LogP: 2.06 | CX LogD: -1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: 1.02 |
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):