ID: ALA482698
Chembl Id: CHEMBL482698
PubChem CID: 15986755
Max Phase: Preclinical
Molecular Formula: C20H21NO4
Molecular Weight: 339.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCc1ccc2cc(O)ccc2c1)NC1=C(C(=O)O)CCCC1
Standard InChI: InChI=1S/C20H21NO4/c22-16-9-8-14-11-13(5-7-15(14)12-16)6-10-19(23)21-18-4-2-1-3-17(18)20(24)25/h5,7-9,11-12,22H,1-4,6,10H2,(H,21,23)(H,24,25)
Standard InChI Key: ALVRTKGVHQDHNJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 339.39 | Molecular Weight (Monoisotopic): 339.1471 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.50 | CX Basic pKa: ┄ | CX LogP: 3.06 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 0.14 |
| 1. Raghavan S, Tria GS, Shen HC, Ding FX, Taggart AK, Ren N, Wilsie LC, Krsmanovic ML, Holt TG, Wolff MS, Waters MG, Hammond ML, Tata JR, Colletti SL.. (2008) Tetrahydro anthranilic acid as a surrogate for anthranilic acid: application to the discovery of potent niacin receptor agonists., 18 (11): [PMID:18477506] [10.1016/j.bmcl.2008.04.071] |
| 2. Schmidt D, Smenton A, Raghavan S, Shen H, Ding FX, Carballo-Jane E, Luell S, Ciecko T, Holt TG, Wolff M, Taggart A, Wilsie L, Krsmanovic M, Ren N, Blom D, Cheng K, McCann PE, Waters MG, Tata J, Colletti S.. (2010) Anthranilic acid replacements in a niacin receptor agonist., 20 (11): [PMID:20444602] [10.1016/j.bmcl.2010.04.001] |
| 3. Bobileva O, Bokaldere R, Gailite V, Kaula I, Ikaunieks M, Duburs G, Petrovska R, Mandrika I, Klovins J, Loza E.. (2014) Synthesis and evaluation of (E)-2-(acrylamido)cyclohex-1-enecarboxylic acid derivatives as HCA1, HCA2, and HCA3 receptor agonists., 22 (14): [PMID:24864041] [10.1016/j.bmc.2014.05.011] |
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