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3-(4-((5-fluoro-2-methoxyphenoxy)methyl)phenyl)propanoic acid
ID: ALA4751137
PubChem CID: 162652317
Max Phase: Preclinical
Molecular Formula: C17H17FO4
Molecular Weight: 304.32
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
Standard InChI: InChI=1S/C17H17FO4/c1-21-15-8-7-14(18)10-16(15)22-11-13-4-2-12(3-5-13)6-9-17(19)20/h2-5,7-8,10H,6,9,11H2,1H3,(H,19,20)
Standard InChI Key: IRSYGMGLIIMIBP-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 23 0 0 0 0 0 0 0 0999 V2000
6.8663 -10.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8651 -11.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5732 -11.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2829 -11.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2800 -10.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 -10.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9862 -10.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6954 -10.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4016 -10.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1108 -10.5968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3985 -9.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1571 -11.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 -11.4295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7417 -11.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0351 -11.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3275 -11.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 -12.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0388 -13.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7434 -12.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0410 -13.8778 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0370 -10.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7457 -10.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 2 0
2 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
18 20 1 0
15 21 1 0
21 22 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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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Calculated Properties
Molecular Weight: 304.32 | Molecular Weight (Monoisotopic): 304.1111 | AlogP: 3.43 | #Rotatable Bonds: 7 |
Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.16 | CX Basic pKa: ┄ | CX LogP: 3.61 | CX LogD: 0.55 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.51 |
References
1. Xu F,Zhao Y,Zhou H,Li C,Zhang X,Hou T,Qu L,Wei L,Wang J,Liu Y,Liang X. (2020) Synthesis and evaluation of 3-(4-(phenoxymethyl)phenyl)propanoic acid and N-phenylbenzenesulfonamide derivatives as FFA4 agonists., 30 (24): [PMID:33127539] [10.1016/j.bmcl.2020.127650] |