| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4868224
Max Phase: Preclinical
Molecular Formula: C30H34O6S
Molecular Weight: 522.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
Standard InChI: InChI=1S/C30H34O6S/c1-20-14-26(35-12-5-13-37(3,33)34)15-21(2)30(20)24-7-4-6-22(16-24)8-9-23-10-11-27-25(18-29(31)32)19-36-28(27)17-23/h4,6-7,10-11,14-17,25H,5,8-9,12-13,18-19H2,1-3H3,(H,31,32)/t25-/m1/s1
Standard InChI Key: AIIFSCQSZOCUOU-RUZDIDTESA-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 522.66 | Molecular Weight (Monoisotopic): 522.2076 | AlogP: 5.52 | #Rotatable Bonds: 11 |
| Polar Surface Area: 89.90 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.22 | CX Basic pKa: | CX LogP: 5.14 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: 0.14 |
References
| 1. Zhao X, Yoon DO, Yoo J, Park HJ.. (2021) Structure-Activity Relationship Study and Biological Evaluation of 2-(Disubstituted phenyl)-indole-5-propanoic Acid Derivatives as GPR40 Full Agonists., 64 (7.0): [PMID:33769827] [10.1021/acs.jmedchem.1c00031] |
Source
Source(1):