| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA298727
Max Phase: Preclinical
Molecular Formula: C24H26N2O5
Molecular Weight: 422.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
Standard InChI: InChI=1S/C24H26N2O5/c1-26-14-17(11-15-7-8-16(23(27)28)12-22(15)30-2)20-13-18(9-10-21(20)26)25-24(29)31-19-5-3-4-6-19/h7-10,12-14,19H,3-6,11H2,1-2H3,(H,25,29)(H,27,28)
Standard InChI Key: KFQBKNCZRCRBOU-UHFFFAOYSA-N
Associated Targets(Human)
Cysteinyl leukotriene receptor 1147 Activities
Associated Targets(non-human)
Cavia porcellus 23802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cysteinyl leukotriene receptor 1 781 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 422.48 | Molecular Weight (Monoisotopic): 422.1842 | AlogP: 4.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.79 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -0.47 |
References
| 1. Matassa VG, Maduskuie TP, Shapiro HS, Hesp B, Snyder DW, Aharony D, Krell RD, Keith RA.. (1990) Evolution of a series of peptidoleukotriene antagonists: synthesis and structure/activity relationships of 1,3,5-substituted indoles and indazoles., 33 (6): [PMID:2342072] [10.1021/jm00168a037] |
| 2. Brown FJ, Cronk LA, Aharony D, Snyder DW.. (1992) 1,3,6-trisubstituted indoles as peptidoleukotriene antagonists: benefits of a second, polar, pyrrole substituent., 35 (13): [PMID:1320123] [10.1021/jm00091a010] |
| 3. Proschak E, Heitel P, Kalinowsky L, Merk D.. (2017) Opportunities and Challenges for Fatty Acid Mimetics in Drug Discovery., 60 (13): [PMID:28252961] [10.1021/acs.jmedchem.6b01287] |
Source
Source(1):