| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717294
Max Phase: Preclinical
Molecular Formula: C31H25ClN4O4
Molecular Weight: 553.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2nc(/C=C/c3ccc(Cl)cc3)ccc2n1
Standard InChI: InChI=1S/C31H25ClN4O4/c32-24-11-6-21(7-12-24)8-13-25-14-17-29-33-28(19-36(29)35-25)30(37)34-27(31(38)39)18-22-9-15-26(16-10-22)40-20-23-4-2-1-3-5-23/h1-17,19,27H,18,20H2,(H,34,37)(H,38,39)/b13-8+
Standard InChI Key: CRFNZFBQPIZHDY-MDWZMJQESA-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: 553.02 | Molecular Weight (Monoisotopic): 552.1564 | AlogP: 5.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 105.82 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.15 | CX Basic pKa: 0.34 | CX LogP: 6.56 | CX LogD: 3.11 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: -0.95 |
References
| 1. (2010) Regulating agent of GPR34 receptor function, |
Source
Source(1):