| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114390
Max Phase: Preclinical
Molecular Formula: C25H38O4S2
Molecular Weight: 466.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCC/C=C\c1ccccc1C(SCCC(=O)O)SCCC(=O)O
Standard InChI: InChI=1S/C25H38O4S2/c1-2-3-4-5-6-7-8-9-10-11-14-21-15-12-13-16-22(21)25(30-19-17-23(26)27)31-20-18-24(28)29/h11-16,25H,2-10,17-20H2,1H3,(H,26,27)(H,28,29)/b14-11-
Standard InChI Key: USNXDIGYHYCXRZ-KAMYIIQDSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 1147 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: 466.71 | Molecular Weight (Monoisotopic): 466.2212 | AlogP: 7.65 | #Rotatable Bonds: 19 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 8.08 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.16 | Np Likeness Score: 0.40 |
References
| 1. Perchonock CD, Uzinskas I, McCarthy ME, Erhard KF, Gleason JG, Wasserman MA, Muccitelli RM, DeVan JF, Tucker SS, Vickery LM.. (1986) Synthesis and structure-activity relationship studies of a series of 5-aryl-4,6-dithianonanedioic acids and related compounds: a novel class of leukotriene antagonists., 29 (8): [PMID:3016267] [10.1021/jm00158a021] |
Source
Source(1):