| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA214850
Max Phase: Preclinical
Molecular Formula: C12H13NO4S
Molecular Weight: 267.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(O)c(C2=N[C@@](C)(C(=O)O)CS2)c1
Standard InChI: InChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)8-5-7(17-2)3-4-9(8)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1
Standard InChI Key: KTRQUAALQRLUJF-GFCCVEGCSA-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: 267.31 | Molecular Weight (Monoisotopic): 267.0565 | AlogP: 1.74 | #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: 3.26 | CX Basic pKa: 0.41 | CX LogP: 2.65 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: 0.48 |
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):