| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA565228
Max Phase: Preclinical
Molecular Formula: C30H26ClN3O2S
Molecular Weight: 528.08
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3nc4cc(Cl)ccc4s3)c2)C1
Standard InChI: InChI=1S/C30H26ClN3O2S/c31-22-9-10-28-25(17-22)32-29(37-28)11-8-20-4-3-5-21(16-20)18-34-26-7-2-1-6-23(26)24-19-33(14-12-27(24)34)15-13-30(35)36/h1-11,16-17H,12-15,18-19H2,(H,35,36)/b11-8+
Standard InChI Key: CVTBVIGFYAHVTH-DHZHZOJOSA-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: 528.08 | Molecular Weight (Monoisotopic): 527.1434 | AlogP: 6.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.36 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 7.66 | CX LogP: 4.07 | CX LogD: 3.92 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.26 |
References
| 1. Bonjoch J, Diaba F, Pagès L, Pérez D, Soca L, Miralpeix M, Vilella D, Anton P, Puig C.. (2009) Synthesis and structure-activity relationships of gamma-carboline derivatives as potent and selective cysLT(1) antagonists., 19 (15): [PMID:19505824] [10.1016/j.bmcl.2009.05.094] |
Source
Source(1):