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ID: ALA4285071
Max Phase: Preclinical
Molecular Formula: C22H15ClO3
Molecular Weight: 362.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1
Standard InChI: InChI=1S/C22H15ClO3/c23-21-7-2-1-6-20(21)18-5-3-4-17(14-18)15-26-19-11-8-16(9-12-19)10-13-22(24)25/h1-9,11-12,14H,15H2,(H,24,25)
Standard InChI Key: JZAKMPLKYUFCQQ-UHFFFAOYSA-N
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
Associated Targets(non-human)
Ffar1 Free fatty acid receptor 1 (306 Activities)
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MIN6 (162 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: 362.81 | Molecular Weight (Monoisotopic): 362.0710 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.53 | CX Basic pKa: | CX LogP: 5.97 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.53 |
References
| 1. Jiang XW, Jiang BE, Liu H, Liu ZT, Hu LL, Liu M, Lu W, Zhang HK.. (2018) Design, synthesis, and biological evaluations of phenylpropiolic acid derivatives as novel GPR40 agonists., 158 [PMID:30212763] [10.1016/j.ejmech.2018.08.075] |
Source
Source(1):