| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717462
Max Phase: Preclinical
Molecular Formula: C31H26ClN3O5
Molecular Weight: 556.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1
Standard InChI: InChI=1S/C31H26ClN3O5/c32-24-12-8-23(9-13-24)20-40-28-7-4-16-35-18-27(33-29(28)35)30(36)34-26(31(37)38)17-21-10-14-25(15-11-21)39-19-22-5-2-1-3-6-22/h1-16,18,26H,17,19-20H2,(H,34,36)(H,37,38)
Standard InChI Key: UXIGRFNDZSFJRK-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: 556.02 | Molecular Weight (Monoisotopic): 555.1561 | AlogP: 5.57 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.16 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 2.26 | CX LogP: 5.35 | CX LogD: 2.22 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -0.97 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):