| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3808623
Max Phase: Preclinical
Molecular Formula: C30H19Cl3N2O4
Molecular Weight: 577.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)OCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
Standard InChI: InChI=1S/C30H19Cl3N2O4/c31-20-7-5-19-6-9-22(34-25(19)14-20)8-4-17-2-1-3-18(12-17)16-39-27(36)11-10-23-28-24(33)13-21(32)15-26(28)35-29(23)30(37)38/h1-15,35H,16H2,(H,37,38)/b8-4+,11-10+
Standard InChI Key: UCASXYXKIOSALC-IBYINHFXSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 2 135 Activities
Cysteinyl leukotriene receptor 1 2118 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Cysteinyl leukotriene receptor 1 14 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 577.85 | Molecular Weight (Monoisotopic): 576.0410 | AlogP: 8.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.28 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 3.01 | CX LogP: 7.99 | CX LogD: 5.11 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.15 | Np Likeness Score: -0.50 |
References
| 1. Chen H, Yang H, Wang Z, Xie X, Nan F.. (2016) Discovery of 3-Substituted 1H-Indole-2-carboxylic Acid Derivatives as a Novel Class of CysLT1 Selective Antagonists., 7 (3): [PMID:26985325] [10.1021/acsmedchemlett.5b00482] |
Source
Source(1):