| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3715476
Max Phase: Preclinical
Molecular Formula: C31H23ClFNO4S
Molecular Weight: 560.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)O)c1cc2cc(-c3ccc(Cl)cc3)ccc2s1
Standard InChI: InChI=1S/C31H23ClFNO4S/c32-24-8-5-21(6-9-24)22-7-14-28-23(16-22)17-29(39-28)30(35)34-27(31(36)37)15-19-3-12-26(13-4-19)38-18-20-1-10-25(33)11-2-20/h1-14,16-17,27H,15,18H2,(H,34,35)(H,36,37)
Standard InChI Key: YXFZZYOJUFDAKE-UHFFFAOYSA-N
Associated Targets(Human)
Probable G-protein coupled receptor 34 197 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: 560.05 | Molecular Weight (Monoisotopic): 559.1020 | AlogP: 7.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.18 | CX Basic pKa: | CX LogP: 7.72 | CX LogD: 4.67 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.20 | Np Likeness Score: -1.08 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):