| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717433
Max Phase: Preclinical
Molecular Formula: C34H30FNO5S
Molecular Weight: 583.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2ccc3sc(C(=O)NC(Cc4ccc(OCc5ccc(F)cc5)cc4)C(=O)O)cc3c2)cc1
Standard InChI: InChI=1S/C34H30FNO5S/c1-2-17-40-28-14-7-24(8-15-28)25-9-16-31-26(19-25)20-32(42-31)33(37)36-30(34(38)39)18-22-5-12-29(13-6-22)41-21-23-3-10-27(35)11-4-23/h3-16,19-20,30H,2,17-18,21H2,1H3,(H,36,37)(H,38,39)
Standard InChI Key: NIBWYSBCXFMCPD-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: 583.68 | Molecular Weight (Monoisotopic): 583.1829 | AlogP: 7.50 | #Rotatable Bonds: 12 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.18 | CX Basic pKa: | CX LogP: 7.84 | CX LogD: 4.79 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.93 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):