| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA564275
Max Phase: Preclinical
Molecular Formula: C30H25Cl2N3O2S
Molecular Weight: 562.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)C1
Standard InChI: InChI=1S/C30H25Cl2N3O2S/c31-28-29-26(38-30(28)32)11-10-21(33-29)9-8-19-4-3-5-20(16-19)17-35-24-7-2-1-6-22(24)23-18-34(14-12-25(23)35)15-13-27(36)37/h1-11,16H,12-15,17-18H2,(H,36,37)/b9-8+
Standard InChI Key: WHTIHDLYIFPAET-CMDGGOBGSA-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: 562.52 | Molecular Weight (Monoisotopic): 561.1045 | AlogP: 7.61 | #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: 3.68 | CX Basic pKa: 7.66 | CX LogP: 4.75 | CX LogD: 4.60 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -1.03 |
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):