| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3297800
Max Phase: Preclinical
Molecular Formula: C18H20BrNO5
Molecular Weight: 410.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)NC2=C(C(=O)O)CCCC2)cc(Br)c1OC
Standard InChI: InChI=1S/C18H20BrNO5/c1-24-15-10-11(9-13(19)17(15)25-2)7-8-16(21)20-14-6-4-3-5-12(14)18(22)23/h7-10H,3-6H2,1-2H3,(H,20,21)(H,22,23)/b8-7+
Standard InChI Key: RFEPRTDETKQZHH-BQYQJAHWSA-N
Associated Targets(Human)
HM74 nicotinic acid GPCR 353 Activities
Hydroxycarboxylic acid receptor 2 1903 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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G-protein coupled receptor 81 382 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: 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: 410.26 | Molecular Weight (Monoisotopic): 409.0525 | AlogP: 3.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: | CX LogP: 2.91 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: 0.16 |
References
| 1. 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] |
Source
Source(1):