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ID: ALA5174405
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Associated Items:
Representations
Canonical SMILES: OCc1cccc(OCc2ccc3ccccc3n2)c1
Standard InChI: InChI=1S/C17H15NO2/c19-11-13-4-3-6-16(10-13)20-12-15-9-8-14-5-1-2-7-17(14)18-15/h1-10,19H,11-12H2
Standard InChI Key: FARMNDXIOAHJMF-UHFFFAOYSA-N
Associated Targets(Human)
CYSLTR1 Tclin Cysteinyl leukotriene receptor 1 (2118 Activities)
GPBAR1 Tchem G-protein coupled bile acid receptor 1 (1723 Activities)
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U-937 (7138 Activities)
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Associated Targets(non-human)
RAW264.7 (28094 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 265.31 | Molecular Weight (Monoisotopic): 265.1103 | AlogP: 3.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 42.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -0.63 |
References
| 1. 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):