| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4208843
Max Phase: Preclinical
Molecular Formula: C15H12N2O3S2
Molecular Weight: 332.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S
Standard InChI: InChI=1S/C15H12N2O3S2/c18-13(19)5-6-17-14(20)12(22-15(17)21)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,7-8,16H,5-6H2,(H,18,19)/b12-7-
Standard InChI Key: GCRBQKXOMBELDV-GHXNOFRVSA-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: 332.41 | Molecular Weight (Monoisotopic): 332.0289 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.40 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.19 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -1.36 |
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):