| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA367217
Max Phase: Preclinical
Molecular Formula: C12H13NO4S
Molecular Weight: 267.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C2=N[C@@](C)(C(=O)O)CS2)c1O
Standard InChI: InChI=1S/C12H13NO4S/c1-12(11(15)16)6-18-10(13-12)7-4-3-5-8(17-2)9(7)14/h3-5,14H,6H2,1-2H3,(H,15,16)/t12-/m1/s1
Standard InChI Key: AZITWJOFVGSTQA-GFCCVEGCSA-N
Associated Targets(non-human)
Monkey 844 Activities
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: 3.28 | CX Basic pKa: 0.44 | CX LogP: 2.65 | CX LogD: -0.78 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: 0.46 |
References
| 1. Bergeron RJ, Wiegand J, McManis JS, Weimar WR, Park JH, Eiler-McManis E, Bergeron J, Brittenham GM.. (2005) Partition-variant desferrithiocin analogues: organ targeting and increased iron clearance., 48 (3): [PMID:15689166] [10.1021/jm049306x] |
Source
Source(1):