| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3716480
Max Phase: Preclinical
Molecular Formula: C31H23ClN4O4
Molecular Weight: 551.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(COc2ccc(CC(NC(=O)c3cn4ccc(-c5ccc(Cl)cc5)cc4n3)C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C31H23ClN4O4/c32-25-9-7-23(8-10-25)24-13-14-36-18-28(34-29(36)16-24)30(37)35-27(31(38)39)15-20-5-11-26(12-6-20)40-19-22-3-1-21(17-33)2-4-22/h1-14,16,18,27H,15,19H2,(H,35,37)(H,38,39)
Standard InChI Key: WHFLWTCNGKXBMR-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: 551.00 | Molecular Weight (Monoisotopic): 550.1408 | AlogP: 5.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 116.72 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.79 | CX Basic pKa: 2.92 | CX LogP: 5.09 | CX LogD: 2.24 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: -1.24 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):