| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4213232
Max Phase: Preclinical
Molecular Formula: C19H15NO3S2
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S
Standard InChI: InChI=1S/C19H15NO3S2/c21-17(22)10-11-20-18(23)16(25-19(20)24)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,21,22)/b16-12+
Standard InChI Key: OPALVWGYQNCVKK-FOWTUZBSSA-N
Associated Targets(non-human)
Heme oxygenase 252 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 369.47 | Molecular Weight (Monoisotopic): 369.0493 | AlogP: 4.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.04 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.64 | Np Likeness Score: -1.31 |
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):