| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4215087
Max Phase: Preclinical
Molecular Formula: C19H15NO6S2
Molecular Weight: 417.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1
Standard InChI: InChI=1S/C19H15NO6S2/c1-25-18(24)12-4-2-3-11(9-12)14-6-5-13(26-14)10-15-17(23)20(19(27)28-15)8-7-16(21)22/h2-6,9-10H,7-8H2,1H3,(H,21,22)/b15-10+
Standard InChI Key: RSQWSKQYBCADGN-XNTDXEJSSA-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: 417.46 | Molecular Weight (Monoisotopic): 417.0341 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.05 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.43 | Np Likeness Score: -1.48 |
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):