| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4218030
Max Phase: Preclinical
Molecular Formula: C16H13NO4S
Molecular Weight: 315.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1c(C(=O)O)[nH]c2cc(-c3cccs3)ccc12
Standard InChI: InChI=1S/C16H13NO4S/c18-14(19)6-5-11-10-4-3-9(13-2-1-7-22-13)8-12(10)17-15(11)16(20)21/h1-4,7-8,17H,5-6H2,(H,18,19)(H,20,21)
Standard InChI Key: AMAFEJDZNWWFOR-UHFFFAOYSA-N
Associated Targets(Human)
Uracil nucleotide/cysteinyl leukotriene receptor 291 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 315.35 | Molecular Weight (Monoisotopic): 315.0565 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.39 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.56 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: -2.49 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.71 |
References
| 1. Baqi Y, Pillaiyar T, Abdelrahman A, Kaufmann O, Alshaibani S, Rafehi M, Ghasimi S, Akkari R, Ritter K, Simon K, Spinrath A, Kostenis E, Zhao Q, Köse M, Namasivayam V, Müller CE.. (2018) 3-(2-Carboxyethyl)indole-2-carboxylic Acid Derivatives: Structural Requirements and Properties of Potent Agonists of the Orphan G Protein-Coupled Receptor GPR17., 61 (18): [PMID:30048589] [10.1021/acs.jmedchem.7b01768] |
Source
Source(1):