| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719167
Max Phase: Preclinical
Molecular Formula: C32H28ClN3O4
Molecular Weight: 554.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(COc2ccc(CC(NC(=O)c3cn4ccc(-c5ccc(Cl)cc5)cc4n3)C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C32H28ClN3O4/c1-2-21-3-5-23(6-4-21)20-40-27-13-7-22(8-14-27)17-28(32(38)39)35-31(37)29-19-36-16-15-25(18-30(36)34-29)24-9-11-26(33)12-10-24/h3-16,18-19,28H,2,17,20H2,1H3,(H,35,37)(H,38,39)
Standard InChI Key: CCPSTOJWBYICMD-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: 554.05 | Molecular Weight (Monoisotopic): 553.1768 | AlogP: 6.22 | #Rotatable Bonds: 10 |
| 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: 3.80 | CX Basic pKa: 2.93 | CX LogP: 6.19 | CX LogD: 3.35 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -1.06 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):