| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA541010
Max Phase: Preclinical
Molecular Formula: C34H32ClN3O3
Molecular Weight: 566.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc2c3c(n(Cc4cccc(/C=C/c5ccc6ccc(Cl)cc6n5)c4)c12)CCN(CCC(=O)O)C3
Standard InChI: InChI=1S/C34H32ClN3O3/c1-2-41-32-8-4-7-28-29-22-37(18-16-33(39)40)17-15-31(29)38(34(28)32)21-24-6-3-5-23(19-24)9-13-27-14-11-25-10-12-26(35)20-30(25)36-27/h3-14,19-20H,2,15-18,21-22H2,1H3,(H,39,40)/b13-9+
Standard InChI Key: JMJBOHGPZTXAJZ-UKTHLTGXSA-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: 566.10 | Molecular Weight (Monoisotopic): 565.2132 | AlogP: 7.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.59 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 7.40 | CX LogP: 4.28 | CX LogD: 4.05 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: -0.90 |
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):