| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717973
Max Phase: Preclinical
Molecular Formula: C33H31N3O5
Molecular Weight: 549.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)Oc1ccc(-c2ccc3nc(C(=O)NC(Cc4ccc(OCc5ccccc5)cc4)C(=O)O)cn3c2)cc1
Standard InChI: InChI=1S/C33H31N3O5/c1-22(2)41-28-15-10-25(11-16-28)26-12-17-31-34-30(20-36(31)19-26)32(37)35-29(33(38)39)18-23-8-13-27(14-9-23)40-21-24-6-4-3-5-7-24/h3-17,19-20,22,29H,18,21H2,1-2H3,(H,35,37)(H,38,39)
Standard InChI Key: XJEXKJOKRAUHPR-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: 549.63 | Molecular Weight (Monoisotopic): 549.2264 | AlogP: 5.79 | #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: 3.00 | CX Basic pKa: 3.84 | CX LogP: 5.15 | CX LogD: 2.39 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.22 | Np Likeness Score: -0.99 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):