| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4159416
Max Phase: Preclinical
Molecular Formula: C29H28FNaO4
Molecular Weight: 460.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)cc2)c1.[Na+]
Standard InChI: InChI=1S/C29H29FO4.Na/c1-17(29(31)32)28(21-8-9-21)22-10-7-20-11-14-26(34-27(20)15-22)19-5-3-18(4-6-19)24-16-23(33-2)12-13-25(24)30;/h3-7,10,12-13,15-17,21,26,28H,8-9,11,14H2,1-2H3,(H,31,32);/q;+1/p-1/t17-,26?,28-;/m0./s1
Standard InChI Key: MKKPXKSTHSLXDI-WYQQXALMSA-M
Associated Targets(Human)
FFAR1 Tchem Free fatty acid receptor 1 (4763 Activities)
ABCB11 Tchem Bile salt export pump (2311 Activities)
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FFAR4 Tchem G-protein coupled receptor 120 (2999 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Ffar1 Free fatty acid receptor 1 (307 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: 460.55 | Molecular Weight (Monoisotopic): 460.2050 | AlogP: 6.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.24 | CX Basic pKa: | CX LogP: 6.90 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.42 | Np Likeness Score: 0.32 |
References
| 1. Chen HY, Plummer CW, Xiao D, Chobanian HR, DeMong D, Miller M, Trujillo ME, Kirkland M, Kosinski D, Mane J, Pachanski M, Cheewatrakoolpong B, Di Salvo J, Thomas-Fowlkes B, Souza S, Tatosian DA, Chen Q, Hafey MJ, Houle R, Nolting AF, Orr R, Ehrhart J, Weinglass AB, Tschirret-Guth R, Howard AD, Colletti SL.. (2018) Structure-Activity Relationship of Novel and Selective Biaryl-Chroman GPR40 AgoPAMs., 9 (7): [PMID:30034601] [10.1021/acsmedchemlett.8b00149] |
| 2. Chen HY, Plummer CW, Xiao D, Chobanian HR, DeMong D, Miller M, Trujillo ME, Kirkland M, Kosinski D, Mane J, Pachanski M, Cheewatrakoolpong B, Di Salvo J, Thomas-Fowlkes B, Souza S, Tatosian DA, Chen Q, Hafey MJ, Houle R, Nolting AF, Orr R, Ehrhart J, Weinglass AB, Tschirret-Guth R, Howard AD, Colletti SL.. (2018) Structure-Activity Relationship of Novel and Selective Biaryl-Chroman GPR40 AgoPAMs., 9 (7): [PMID:30034601] [10.1021/acsmedchemlett.8b00149] |
Source
Source(1):