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ID: ALA2392173
Max Phase: Preclinical
Molecular Formula: C18H9BrN2O5
Molecular Weight: 413.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
Standard InChI: InChI=1S/C18H9BrN2O5/c19-11-5-12-14(22)7-15(18(24)25)26-16(12)13(6-11)21-17(23)10-3-1-9(8-20)2-4-10/h1-7H,(H,21,23)(H,24,25)
Standard InChI Key: BFEJXEIMQKFBFT-UHFFFAOYSA-N
Associated Targets(Human)
G-protein coupled receptor 55 1594 Activities
G-protein coupled receptor 35 2643 Activities
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Associated Targets(non-human)
G protein-coupled receptor GPR35 72 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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G-protein coupled receptor 35 51 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: 413.18 | Molecular Weight (Monoisotopic): 411.9695 | AlogP: 3.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.40 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.25 | CX Basic pKa: | CX LogP: 3.01 | CX LogD: -0.51 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -0.86 |
References
| 1. Funke M, Thimm D, Schiedel AC, Müller CE.. (2013) 8-Benzamidochromen-4-one-2-carboxylic acids: potent and selective agonists for the orphan G protein-coupled receptor GPR35., 56 (12): [PMID:23713606] [10.1021/jm400587g] |
| 2. Thimm D, Funke M, Meyer A, Müller CE.. (2013) 6-Bromo-8-(4-[(3)H]methoxybenzamido)-4-oxo-4H-chromene-2-carboxylic Acid: a powerful tool for studying orphan G protein-coupled receptor GPR35., 56 (17): [PMID:23888932] [10.1021/jm4009373] |
Source
Source(1):