| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210810
Max Phase: Preclinical
Molecular Formula: C13H9Cl2NO3S2
Molecular Weight: 362.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S
Standard InChI: InChI=1S/C13H9Cl2NO3S2/c14-8-2-1-7(5-9(8)15)6-10-12(19)16(13(20)21-10)4-3-11(17)18/h1-2,5-6H,3-4H2,(H,17,18)/b10-6-
Standard InChI Key: ZUPWWCFFFPOUJN-POHAHGRESA-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: 362.26 | Molecular Weight (Monoisotopic): 360.9401 | AlogP: 3.67 | #Rotatable Bonds: 4 |
| 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: 3.86 | CX Basic pKa: | CX LogP: 3.89 | CX LogD: 0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -1.90 |
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):