| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719062
Max Phase: Preclinical
Molecular Formula: C32H29N3O4
Molecular Weight: 519.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cc(CCc3ccccc3)ccc2n1
Standard InChI: InChI=1S/C32H29N3O4/c36-31(29-21-35-20-25(15-18-30(35)33-29)12-11-23-7-3-1-4-8-23)34-28(32(37)38)19-24-13-16-27(17-14-24)39-22-26-9-5-2-6-10-26/h1-10,13-18,20-21,28H,11-12,19,22H2,(H,34,36)(H,37,38)
Standard InChI Key: TWSXTSPPLQSRBN-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: 519.60 | Molecular Weight (Monoisotopic): 519.2158 | AlogP: 5.12 | #Rotatable Bonds: 11 |
| Polar Surface Area: 92.93 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.96 | CX Basic pKa: 3.93 | CX LogP: 5.21 | CX LogD: 2.62 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.25 | Np Likeness Score: -0.79 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):