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ID: ALA18775
Max Phase: Preclinical
Molecular Formula: C20H21NO2
Molecular Weight: 307.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1cccc(OCc2ccc3ccccc3n2)c1
Standard InChI: InChI=1S/C20H21NO2/c1-2-3-13-22-18-8-6-9-19(14-18)23-15-17-12-11-16-7-4-5-10-20(16)21-17/h4-12,14H,2-3,13,15H2,1H3
Standard InChI Key: UBDSCBZDTZHXHG-UHFFFAOYSA-N
Associated Targets(Human)
CYSLTR1 Tclin Cysteinyl leukotriene receptor (1147 Activities)
CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
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GPBAR1 Tchem G-protein coupled bile acid receptor 1 (1723 Activities)
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Associated Targets(non-human)
CYSLTR1 Cysteinyl leukotriene receptor 1 (781 Activities)
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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 |
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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: 307.39 | Molecular Weight (Monoisotopic): 307.1572 | AlogP: 4.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 31.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.83 |
References
| 1. Youssefyeh RD, Magnien E, Lee TD, Chan WK, Lin CJ, Galemmo RA, Johnson WH, Tan J, Campbell HF, Huang FC.. (1990) Development of a novel series of (2-quinolinylmethoxy)phenyl-containing compounds as high-affinity leukotriene receptor antagonists. 1. Initial structure-activity relationships., 33 (4): [PMID:2157009] [10.1021/jm00166a016] |
| 2. Fiorillo B, Sepe V, Conflitti P, Roselli R, Biagioli M, Marchianò S, De Luca P, Baronissi G, Rapacciuolo P, Cassiano C, Catalanotti B, Zampella A, Limongelli V, Fiorucci S.. (2021) Structural Basis for Developing Multitarget Compounds Acting on Cysteinyl Leukotriene Receptor 1 and G-Protein-Coupled Bile Acid Receptor 1., 64 (22.0): [PMID:34767347] [10.1021/acs.jmedchem.1c01078] |
Source
Source(1):