| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2364537
Max Phase: Preclinical
Molecular Formula: C26H20N9NaO
Molecular Weight: 475.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Cn2nnc(-c3cccc(OCc4ccc5ccccc5n4)c3)n2)c1-c1nn[n-]n1.[Na+]
Standard InChI: InChI=1S/C26H20N9O.Na/c1-17-6-4-9-20(24(17)26-28-32-33-29-26)15-35-31-25(30-34-35)19-8-5-10-22(14-19)36-16-21-13-12-18-7-2-3-11-23(18)27-21;/h2-14H,15-16H2,1H3;/q-1;+1
Standard InChI Key: HGDPNLZCXNADTH-UHFFFAOYSA-N
Associated Targets(non-human)
Cysteinyl leukotriene receptor 1 781 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: 475.52 | Molecular Weight (Monoisotopic): 475.1869 | AlogP: 4.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.18 | Molecular Species: ACID | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.88 | CX Basic pKa: 3.17 | CX LogP: 6.24 | CX LogD: 5.00 |
| Aromatic Rings: 6 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.58 |
References
| 1. Sawyer JS, Baldwin RF, Rinkema LE, Roman CR, Fleisch JH.. (1992) Optimization of the quinoline and substituted benzyl moieties of a series of phenyltetrazole leukotriene D4 receptor antagonists., 35 (7): [PMID:1313877] [10.1021/jm00085a005] |
Source
Source(1):