ID: ALA3288362
Chembl Id: CHEMBL3288362
PubChem CID: 45107307
Max Phase: Preclinical
Molecular Formula: C19H22O4
Molecular Weight: 314.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(CC(=O)O)c1ccc(OCc2ccccc2C)cc1
Standard InChI: InChI=1S/C19H22O4/c1-3-22-18(12-19(20)21)15-8-10-17(11-9-15)23-13-16-7-5-4-6-14(16)2/h4-11,18H,3,12-13H2,1-2H3,(H,20,21)
Standard InChI Key: WQMYKBGTTBVBQN-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 314.38 | Molecular Weight (Monoisotopic): 314.1518 | AlogP: 4.13 | #Rotatable Bonds: 8 |
| 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: 4.13 | CX Basic pKa: ┄ | CX LogP: 4.06 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.36 |
| 1. Takano R, Yoshida M, Inoue M, Honda T, Nakashima R, Matsumoto K, Yano T, Ogata T, Watanabe N, Toda N.. (2014) Discovery of 3-aryl-3-ethoxypropanoic acids as orally active GPR40 agonists., 24 (13): [PMID:24835985] [10.1016/j.bmcl.2014.04.065] |
| 2. Takano R, Yoshida M, Inoue M, Honda T, Nakashima R, Matsumoto K, Yano T, Ogata T, Watanabe N, Hirouchi M, Yoneyama T, Ito S, Toda N.. (2015) Discovery of DS-1558: A Potent and Orally Bioavailable GPR40 Agonist., 6 (3): [PMID:25815144] [10.1021/ml500391n] |
| 3. Takano R, Yoshida M, Inoue M, Honda T, Nakashima R, Matsumoto K, Yano T, Ogata T, Watanabe N, Hirouchi M, Kimura T, Toda N.. (2015) Optimization of 3-aryl-3-ethoxypropanoic acids and discovery of the potent GPR40 agonist DS-1558., 23 (17): [PMID:26234904] [10.1016/j.bmc.2015.07.028] |
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