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ID: ALA4065397
Max Phase: Preclinical
Molecular Formula: C19H19F3O4
Molecular Weight: 368.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C
Standard InChI: InChI=1S/C19H19F3O4/c1-12-9-13(4-8-18(23)24)3-6-16(12)26-11-14-10-15(19(20,21)22)5-7-17(14)25-2/h3,5-7,9-10H,4,8,11H2,1-2H3,(H,23,24)
Standard InChI Key: UUOBFCXKSUXTJS-UHFFFAOYSA-N
Associated Targets(Human)
FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
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Plasma (7708 Activities)
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FFAR2 Tchem Free fatty acid receptor 2 (545 Activities)
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FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Ffar4 Omega-3 fatty acid receptor 1 (147 Activities)
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Ffar4 Free fatty acid receptor 4 (6 Activities)
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Ffar1 Free fatty acid receptor 1 (306 Activities)
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Ffar1 Free fatty acid receptor 1 (307 Activities)
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Rattus norvegicus (775804 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: 368.35 | Molecular Weight (Monoisotopic): 368.1235 | AlogP: 4.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.24 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.66 |
References
| 1. Sparks SM, Aquino C, Banker P, Collins JL, Cowan D, Diaz C, Dock ST, Hertzog DL, Liang X, Swiger ED, Yuen J, Chen G, Jayawickreme C, Moncol D, Nystrom C, Rash V, Rimele T, Roller S, Ross S.. (2017) Exploration of phenylpropanoic acids as agonists of the free fatty acid receptor 4 (FFA4): Identification of an orally efficacious FFA4 agonist., 27 (5): [PMID:28148462] [10.1016/j.bmcl.2017.01.034] |
Source
Source(1):