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3-(4-(Cyclohex-1-en-1-ylethynyl)phenyl)propanoic acid
ID: ALA3786524
PubChem CID: 127030714
Max Phase: Preclinical
Molecular Formula: C17H18O2
Molecular Weight: 254.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(O)CCc1ccc(C#CC2=CCCCC2)cc1
Standard InChI: InChI=1S/C17H18O2/c18-17(19)13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h4,8-11H,1-3,5,12-13H2,(H,18,19)
Standard InChI Key: WMWBNQBDGYQPEN-UHFFFAOYSA-N
Molfile:
RDKit 2D
19 20 0 0 0 0 0 0 0 0999 V2000
3.8916 -4.9570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8933 -3.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9336 -3.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 -3.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5988 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8986 2.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4974 2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7964 3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7964 4.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4974 5.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1983 4.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 3 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
12 17 1 0
9 18 1 0
18 19 2 0
6 19 1 0
M END
Associated Targets(Human)
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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Calculated Properties
Molecular Weight: 254.33 | Molecular Weight (Monoisotopic): 254.1307 | AlogP: 3.56 | #Rotatable Bonds: 3 |
Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.99 | CX Basic pKa: ┄ | CX LogP: 4.24 | CX LogD: 1.08 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.16 |
References
1. Hansen SV, Christiansen E, Urban C, Hudson BD, Stocker CJ, Due-Hansen ME, Wargent ET, Shimpukade B, Almeida R, Ejsing CS, Cawthorne MA, Kassack MU, Milligan G, Ulven T.. (2016) Discovery of a Potent Free Fatty Acid 1 Receptor Agonist with Low Lipophilicity, Low Polar Surface Area, and Robust in Vivo Efficacy., 59 (6): [PMID:26928019] [10.1021/acs.jmedchem.5b01962] |