| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4168422
Max Phase: Preclinical
Molecular Formula: C27H26FN2NaO4
Molecular Weight: 462.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)nc2)c(F)cn1.[Na+]
Standard InChI: InChI=1S/C27H27FN2O4.Na/c1-15(27(31)32)26(17-4-5-17)18-6-3-16-8-10-23(34-24(16)11-18)22-9-7-19(13-29-22)20-12-25(33-2)30-14-21(20)28;/h3,6-7,9,11-15,17,23,26H,4-5,8,10H2,1-2H3,(H,31,32);/q;+1/p-1/t15-,23?,26-;/m0./s1
Standard InChI Key: NVHIVSPHWIVTQD-BMUDFBNSSA-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: 462.52 | Molecular Weight (Monoisotopic): 462.1955 | AlogP: 5.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.54 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: 2.99 | CX LogP: 4.98 | CX LogD: 2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: 0.04 |
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):