| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213702
Max Phase: Preclinical
Molecular Formula: C11H9NO4S2
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2ccco2)SC1=S
Standard InChI: InChI=1S/C11H9NO4S2/c13-9(14)3-4-12-10(15)8(18-11(12)17)6-7-2-1-5-16-7/h1-2,5-6H,3-4H2,(H,13,14)/b8-6-
Standard InChI Key: NUHNQEYXVARRNE-VURMDHGXSA-N
Associated Targets(non-human)
Heme oxygenase 252 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: 283.33 | Molecular Weight (Monoisotopic): 282.9973 | AlogP: 1.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.75 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.19 | CX Basic pKa: | CX LogP: 1.74 | CX LogD: -1.30 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.67 | Np Likeness Score: -2.01 |
References
| 1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F.. (2018) Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO)., 28 (6): [PMID:29459206] [10.1016/j.bmcl.2018.02.027] |
Source
Source(1):